ARA-290 16mg

Properties

Molecular Formula
C53H88N16O23

Molecular Weight
1317.4

Monoisotopic Mass
1316.62082312

Polar Area
660

Complexity
2600

Heavy Atom Count
92

Hydrogen Bond Donor Count
21

Hydrogen Bond Acceptor Count
24

Rotatable Bond Count
42

PubChem LCSS
ARA290 Cibinetide Acetate Laboratory Chemical Safety Summary

Identifiers

CID
163342019

InChI
InChI=1S/C51H84N16O21.C2H4O2/c1-22(2)17-30(47(84)65-32(19-36(53)71)48(85)66-33(20-68)49(86)67-34(21-69)50(87)88)63-40(77)24(5)57-41(78)25(7-6-16-56-51(54)55)59-43(80)29(11-15-39(75)76)62-46(83)31(18-23(3)4)64-45(82)27(8-12-35(52)70)60-44(81)28(10-14-38(73)74)61-42(79)26-9-13-37(72)58-26;1-2(3)4/h22-34,68-69H,6-21H2,1-5H3,(H2,52,70)(H2,53,71)(H,57,78)(H,58,72)(H,59,80)(H,60,81)(H,61,79)(H,62,83)(H,63,77)(H,64,82)(H,65,84)(H,66,85)(H,67,86)(H,73,74)(H,75,76)(H,87,88)(H4,54,55,56);1H3,(H,3,4)/t24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-;/m0./s1

InChIKey
AHEDJRSNELUIJJ-WVTOCIHHSA-N

Isometric SMILES
C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCC(=O)N1.CC(=O)O

Canonical SMILES
CC(C)CC(C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(CO)C(=O)O)NC(=O)C(C)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C1CCC(=O)N1.CC(=O)O

IUPAC Name
acetic acid;(4S)-5-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxo-4-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoic acid