(2S)-2-[[3-[[2-[(1R,2R)-2-[[[(2S)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]amino]methyl]-3-oxocyclopentyl]acetyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid

C38H51N7O9 — CID 66694193

IUPAC(2S)-2-[[3-[[2-[(1R,2R)-2-[[[(2S)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]amino]methyl]-3-oxocyclopentyl]acetyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid
SMILESCCCC(NC(=O)C[C@H]1CCC(=O)[C@H]1CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C38H51N7O9/c1-6-10-26(33(48)37(52)43-27(38(53)54)17-23-11-8-7-9-12-23)42-30(47)18-24-13-14-29(46)25(24)19-41-35(50)31(21(2)3)45-36(51)32(22(4)5)44-34(49)28-20-39-15-16-40-28/h7-9,11-12,15-16,20-22,24-27,31-32H,6,10,13-14,17-19H2,1-5H3,(H,41,50)(H,42,47)(H,43,52)(H,44,49)(H,45,51)(H,53,54)/t24-,25+,26?,27+,31+,32-/m1/s1
InChIKeyXCCOUKGYEMTRHN-SXKZHBNUSA-N
MW749.87 g/mol
LogP1.14
Rot. Bonds20

About (2S)-2-[[3-[[2-[(1R,2R)-2-[[[(2S)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]amino]methyl]-3-oxocyclopentyl]acetyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[3-[[2-[(1R,2R)-2-[[[(2S)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]amino]methyl]-3-oxocyclopentyl]acetyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid (PubChem CID 66694193) has the molecular formula C38H51N7O9 and a molecular weight of 749.87 g/mol. Its IUPAC name is (2S)-2-[[3-[[2-[(1R,2R)-2-[[[(2S)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]amino]methyl]-3-oxocyclopentyl]acetyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-[[2-[(1R,2R)-2-[[[(2S)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]amino]methyl]-3-oxocyclopentyl]acetyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid
PubChem CID66694193
Molecular FormulaC38H51N7O9
Molecular Weight749.87 g/mol
Exact Mass749.37
IUPAC Name(2S)-2-[[3-[[2-[(1R,2R)-2-[[[(2S)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]amino]methyl]-3-oxocyclopentyl]acetyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid
SMILESCCCC(NC(=O)C[C@H]1CCC(=O)[C@H]1CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C38H51N7O9/c1-6-10-26(33(48)37(52)43-27(38(53)54)17-23-11-8-7-9-12-23)42-30(47)18-24-13-14-29(46)25(24)19-41-35(50)31(21(2)3)45-36(51)32(22(4)5)44-34(49)28-20-39-15-16-40-28/h7-9,11-12,15-16,20-22,24-27,31-32H,6,10,13-14,17-19H2,1-5H3,(H,41,50)(H,42,47)(H,43,52)(H,44,49)(H,45,51)(H,53,54)/t24-,25+,26?,27+,31+,32-/m1/s1
InChIKeyXCCOUKGYEMTRHN-SXKZHBNUSA-N
XLogP1.14
TPSA242.72 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.87
LogP ≤ 51.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (2S)-2-[[3-[[2-[(1R,2R)-2-[[[(2S)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]amino]methyl]-3-oxocyclopentyl]acetyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[[2-[(1R,2R)-2-[[[(2S)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]amino]methyl]-3-oxocyclopentyl]acetyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[3-[[2-[(1R,2R)-2-[[[(2S)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]amino]methyl]-3-oxocyclopentyl]acetyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid (CID 66694193) is (2S)-2-[[3-[[2-[(1R,2R)-2-[[[(2S)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]amino]methyl]-3-oxocyclopentyl]acetyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[3-[[2-[(1R,2R)-2-[[[(2S)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]amino]methyl]-3-oxocyclopentyl]acetyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[3-[[2-[(1R,2R)-2-[[[(2S)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]amino]methyl]-3-oxocyclopentyl]acetyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid is CCCC(NC(=O)C[C@H]1CCC(=O)[C@H]1CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[3-[[2-[(1R,2R)-2-[[[(2S)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]amino]methyl]-3-oxocyclopentyl]acetyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is XCCOUKGYEMTRHN-SXKZHBNUSA-N. The full InChI is InChI=1S/C38H51N7O9/c1-6-10-26(33(48)37(52)43-27(38(53)54)17-23-11-8-7-9-12-23)42-30(47)18-24-13-14-29(46)25(24)19-41-35(50)31(21(2)3)45-36(51)32(22(4)5)44-34(49)28-20-39-15-16-40-28/h7-9,11-12,15-16,20-22,24-27,31-32H,6,10,13-14,17-19H2,1-5H3,(H,41,50)(H,42,47)(H,43,52)(H,44,49)(H,45,51)(H,53,54)/t24-,25+,26?,27+,31+,32-/m1/s1.
What are the key properties of (2S)-2-[[3-[[2-[(1R,2R)-2-[[[(2S)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]amino]methyl]-3-oxocyclopentyl]acetyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[3-[[2-[(1R,2R)-2-[[[(2S)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]amino]methyl]-3-oxocyclopentyl]acetyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 749.87 g/mol, XLogP of 1.14, 20 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-[[2-[(1R,2R)-2-[[[(2S)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]amino]methyl]-3-oxocyclopentyl]acetyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 66694193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).