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(2S)-2-[(1-methylcyclohexanecarbonyl)amino]-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid

C31H41N5O7 — CID 11721315

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(2S)-2-[(1-methylcyclohexanecarbonyl)amino]-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid
SMILESCC1(C(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C(=O)OCc3ccccc3)C2)C(=O)O)CCCCC1
InChIInChI=1S/C31H41N5O7/c1-31(13-7-3-8-14-31)29(40)35-25(28(38)39)18-34-27(37)21-42-24-16-23(17-33-26-12-6-9-15-32-26)36(19-24)30(41)43-20-22-10-4-2-5-11-22/h2,4-6,9-12,15,23-25H,3,7-8,13-14,16-21H2,1H3,(H,32,33)(H,34,37)(H,35,40)(H,38,39)/t23-,24+,25-/m0/s1
InChIKeyUZVROHMMUDQAOJ-GVAUOCQISA-N
MW595.70 g/mol
LogP2.95
Rot. Bonds13

About (2S)-2-[(1-methylcyclohexanecarbonyl)amino]-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid

(2S)-2-[(1-methylcyclohexanecarbonyl)amino]-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid (PubChem CID 11721315) has the molecular formula C31H41N5O7 and a molecular weight of 595.70 g/mol. Its IUPAC name is (2S)-2-[(1-methylcyclohexanecarbonyl)amino]-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1-methylcyclohexanecarbonyl)amino]-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid
PubChem CID11721315
Molecular FormulaC31H41N5O7
Molecular Weight595.70 g/mol
Exact Mass595.30
IUPAC Name(2S)-2-[(1-methylcyclohexanecarbonyl)amino]-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid
SMILESCC1(C(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C(=O)OCc3ccccc3)C2)C(=O)O)CCCCC1
InChIInChI=1S/C31H41N5O7/c1-31(13-7-3-8-14-31)29(40)35-25(28(38)39)18-34-27(37)21-42-24-16-23(17-33-26-12-6-9-15-32-26)36(19-24)30(41)43-20-22-10-4-2-5-11-22/h2,4-6,9-12,15,23-25H,3,7-8,13-14,16-21H2,1H3,(H,32,33)(H,34,37)(H,35,40)(H,38,39)/t23-,24+,25-/m0/s1
InChIKeyUZVROHMMUDQAOJ-GVAUOCQISA-N
XLogP2.95
TPSA159.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.70
LogP ≤ 52.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[(1-methylcyclohexanecarbonyl)amino]-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-methylcyclohexanecarbonyl)amino]-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[(1-methylcyclohexanecarbonyl)amino]-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid (CID 11721315) is (2S)-2-[(1-methylcyclohexanecarbonyl)amino]-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(1-methylcyclohexanecarbonyl)amino]-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[(1-methylcyclohexanecarbonyl)amino]-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid is CC1(C(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C(=O)OCc3ccccc3)C2)C(=O)O)CCCCC1.
What is the InChIKey of (2S)-2-[(1-methylcyclohexanecarbonyl)amino]-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid?
The InChIKey is UZVROHMMUDQAOJ-GVAUOCQISA-N. The full InChI is InChI=1S/C31H41N5O7/c1-31(13-7-3-8-14-31)29(40)35-25(28(38)39)18-34-27(37)21-42-24-16-23(17-33-26-12-6-9-15-32-26)36(19-24)30(41)43-20-22-10-4-2-5-11-22/h2,4-6,9-12,15,23-25H,3,7-8,13-14,16-21H2,1H3,(H,32,33)(H,34,37)(H,35,40)(H,38,39)/t23-,24+,25-/m0/s1.
What are the key properties of (2S)-2-[(1-methylcyclohexanecarbonyl)amino]-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid?
(2S)-2-[(1-methylcyclohexanecarbonyl)amino]-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid has a molecular weight of 595.70 g/mol, XLogP of 2.95, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1-methylcyclohexanecarbonyl)amino]-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid is sourced from PubChem (CID 11721315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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