(2S)-3-[[2-[(3R,5S)-5-[[(4-methoxy-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-[(1-methylcyclohexanecarbonyl)amino]propanoic acid

C32H43N5O8 — CID 16756623

IUPAC(2S)-3-[[2-[(3R,5S)-5-[[(4-methoxy-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-[(1-methylcyclohexanecarbonyl)amino]propanoic acid
SMILESCOc1ccnc(NC[C@@H]2C[C@@H](OCC(=O)NC[C@H](NC(=O)C3(C)CCCCC3)C(=O)O)CN2C(=O)OCc2ccccc2)c1
InChIInChI=1S/C32H43N5O8/c1-32(12-7-4-8-13-32)30(41)36-26(29(39)40)18-35-28(38)21-44-25-15-23(17-34-27-16-24(43-2)11-14-33-27)37(19-25)31(42)45-20-22-9-5-3-6-10-22/h3,5-6,9-11,14,16,23,25-26H,4,7-8,12-13,15,17-21H2,1-2H3,(H,33,34)(H,35,38)(H,36,41)(H,39,40)/t23-,25+,26-/m0/s1
InChIKeyIPSRDFZOWABPRU-DMDYGQEQSA-N
MW625.72 g/mol
LogP2.95
Rot. Bonds14

About (2S)-3-[[2-[(3R,5S)-5-[[(4-methoxy-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-[(1-methylcyclohexanecarbonyl)amino]propanoic acid

(2S)-3-[[2-[(3R,5S)-5-[[(4-methoxy-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-[(1-methylcyclohexanecarbonyl)amino]propanoic acid (PubChem CID 16756623) has the molecular formula C32H43N5O8 and a molecular weight of 625.72 g/mol. Its IUPAC name is (2S)-3-[[2-[(3R,5S)-5-[[(4-methoxy-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-[(1-methylcyclohexanecarbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[[2-[(3R,5S)-5-[[(4-methoxy-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-[(1-methylcyclohexanecarbonyl)amino]propanoic acid
PubChem CID16756623
Molecular FormulaC32H43N5O8
Molecular Weight625.72 g/mol
Exact Mass625.31
IUPAC Name(2S)-3-[[2-[(3R,5S)-5-[[(4-methoxy-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-[(1-methylcyclohexanecarbonyl)amino]propanoic acid
SMILESCOc1ccnc(NC[C@@H]2C[C@@H](OCC(=O)NC[C@H](NC(=O)C3(C)CCCCC3)C(=O)O)CN2C(=O)OCc2ccccc2)c1
InChIInChI=1S/C32H43N5O8/c1-32(12-7-4-8-13-32)30(41)36-26(29(39)40)18-35-28(38)21-44-25-15-23(17-34-27-16-24(43-2)11-14-33-27)37(19-25)31(42)45-20-22-9-5-3-6-10-22/h3,5-6,9-11,14,16,23,25-26H,4,7-8,12-13,15,17-21H2,1-2H3,(H,33,34)(H,35,38)(H,36,41)(H,39,40)/t23-,25+,26-/m0/s1
InChIKeyIPSRDFZOWABPRU-DMDYGQEQSA-N
XLogP2.95
TPSA168.42 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.72
LogP ≤ 52.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2S)-3-[[2-[(3R,5S)-5-[[(4-methoxy-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-[(1-methylcyclohexanecarbonyl)amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[2-[(3R,5S)-5-[[(4-methoxy-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-[(1-methylcyclohexanecarbonyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[[2-[(3R,5S)-5-[[(4-methoxy-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-[(1-methylcyclohexanecarbonyl)amino]propanoic acid (CID 16756623) is (2S)-3-[[2-[(3R,5S)-5-[[(4-methoxy-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-[(1-methylcyclohexanecarbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[[2-[(3R,5S)-5-[[(4-methoxy-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-[(1-methylcyclohexanecarbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[[2-[(3R,5S)-5-[[(4-methoxy-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-[(1-methylcyclohexanecarbonyl)amino]propanoic acid is COc1ccnc(NC[C@@H]2C[C@@H](OCC(=O)NC[C@H](NC(=O)C3(C)CCCCC3)C(=O)O)CN2C(=O)OCc2ccccc2)c1.
What is the InChIKey of (2S)-3-[[2-[(3R,5S)-5-[[(4-methoxy-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-[(1-methylcyclohexanecarbonyl)amino]propanoic acid?
The InChIKey is IPSRDFZOWABPRU-DMDYGQEQSA-N. The full InChI is InChI=1S/C32H43N5O8/c1-32(12-7-4-8-13-32)30(41)36-26(29(39)40)18-35-28(38)21-44-25-15-23(17-34-27-16-24(43-2)11-14-33-27)37(19-25)31(42)45-20-22-9-5-3-6-10-22/h3,5-6,9-11,14,16,23,25-26H,4,7-8,12-13,15,17-21H2,1-2H3,(H,33,34)(H,35,38)(H,36,41)(H,39,40)/t23-,25+,26-/m0/s1.
What are the key properties of (2S)-3-[[2-[(3R,5S)-5-[[(4-methoxy-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-[(1-methylcyclohexanecarbonyl)amino]propanoic acid?
(2S)-3-[[2-[(3R,5S)-5-[[(4-methoxy-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-[(1-methylcyclohexanecarbonyl)amino]propanoic acid has a molecular weight of 625.72 g/mol, XLogP of 2.95, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[2-[(3R,5S)-5-[[(4-methoxy-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-[(1-methylcyclohexanecarbonyl)amino]propanoic acid is sourced from PubChem (CID 16756623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).