(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoyl]amino]hexanoic acid

C38H64N6O12 — CID 3010058

IUPAC(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@H](C)CC)C(=O)O
InChIInChI=1S/C38H64N6O12/c1-7-9-15-26(38(55)56)41-34(51)28(19-24-13-11-10-12-14-24)43-37(54)32(22(5)8-2)44-36(53)27(18-21(3)4)42-33(50)25(16-17-30(46)47)40-35(52)29(20-31(48)49)39-23(6)45/h21-22,24-29,32H,7-20H2,1-6H3,(H,39,45)(H,40,52)(H,41,51)(H,42,50)(H,43,54)(H,44,53)(H,46,47)(H,48,49)(H,55,56)/t22-,25-,26+,27+,28+,29+,32+/m1/s1
InChIKeySXOUAPVLCJSYMM-PTSIWXFMSA-N
MW796.96 g/mol
LogP1.59
Rot. Bonds26

About (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoyl]amino]hexanoic acid

(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoyl]amino]hexanoic acid (PubChem CID 3010058) has the molecular formula C38H64N6O12 and a molecular weight of 796.96 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoyl]amino]hexanoic acid
PubChem CID3010058
Molecular FormulaC38H64N6O12
Molecular Weight796.96 g/mol
Exact Mass796.46
IUPAC Name(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@H](C)CC)C(=O)O
InChIInChI=1S/C38H64N6O12/c1-7-9-15-26(38(55)56)41-34(51)28(19-24-13-11-10-12-14-24)43-37(54)32(22(5)8-2)44-36(53)27(18-21(3)4)42-33(50)25(16-17-30(46)47)40-35(52)29(20-31(48)49)39-23(6)45/h21-22,24-29,32H,7-20H2,1-6H3,(H,39,45)(H,40,52)(H,41,51)(H,42,50)(H,43,54)(H,44,53)(H,46,47)(H,48,49)(H,55,56)/t22-,25-,26+,27+,28+,29+,32+/m1/s1
InChIKeySXOUAPVLCJSYMM-PTSIWXFMSA-N
XLogP1.59
TPSA286.50 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.96
LogP ≤ 51.59
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoyl]amino]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoyl]amino]hexanoic acid (CID 3010058) is (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoyl]amino]hexanoic acid is CCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@H](C)CC)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoyl]amino]hexanoic acid?
The InChIKey is SXOUAPVLCJSYMM-PTSIWXFMSA-N. The full InChI is InChI=1S/C38H64N6O12/c1-7-9-15-26(38(55)56)41-34(51)28(19-24-13-11-10-12-14-24)43-37(54)32(22(5)8-2)44-36(53)27(18-21(3)4)42-33(50)25(16-17-30(46)47)40-35(52)29(20-31(48)49)39-23(6)45/h21-22,24-29,32H,7-20H2,1-6H3,(H,39,45)(H,40,52)(H,41,51)(H,42,50)(H,43,54)(H,44,53)(H,46,47)(H,48,49)(H,55,56)/t22-,25-,26+,27+,28+,29+,32+/m1/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoyl]amino]hexanoic acid?
(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoyl]amino]hexanoic acid has a molecular weight of 796.96 g/mol, XLogP of 1.59, 26 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoyl]amino]hexanoic acid is sourced from PubChem (CID 3010058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).