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

C36H37N5O7 — CID 11607085

IUPAC(2S)-2-[(2-phenylbenzoyl)amino]-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid
SMILESO=C(CO[C@@H]1C[C@@H](CNc2ccccn2)N(C(=O)OCc2ccccc2)C1)NC[C@H](NC(=O)c1ccccc1-c1ccccc1)C(=O)O
InChIInChI=1S/C36H37N5O7/c42-33(39-21-31(35(44)45)40-34(43)30-16-8-7-15-29(30)26-13-5-2-6-14-26)24-47-28-19-27(20-38-32-17-9-10-18-37-32)41(22-28)36(46)48-23-25-11-3-1-4-12-25/h1-18,27-28,31H,19-24H2,(H,37,38)(H,39,42)(H,40,43)(H,44,45)/t27-,28+,31-/m0/s1
InChIKeyMRGLCDMUTJGVNZ-QXIHQKPUSA-N
MW651.72 g/mol
LogP3.96
Rot. Bonds14

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

(2S)-2-[(2-phenylbenzoyl)amino]-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid (PubChem CID 11607085) has the molecular formula C36H37N5O7 and a molecular weight of 651.72 g/mol. Its IUPAC name is (2S)-2-[(2-phenylbenzoyl)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-[(2-phenylbenzoyl)amino]-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid
PubChem CID11607085
Molecular FormulaC36H37N5O7
Molecular Weight651.72 g/mol
Exact Mass651.27
IUPAC Name(2S)-2-[(2-phenylbenzoyl)amino]-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid
SMILESO=C(CO[C@@H]1C[C@@H](CNc2ccccn2)N(C(=O)OCc2ccccc2)C1)NC[C@H](NC(=O)c1ccccc1-c1ccccc1)C(=O)O
InChIInChI=1S/C36H37N5O7/c42-33(39-21-31(35(44)45)40-34(43)30-16-8-7-15-29(30)26-13-5-2-6-14-26)24-47-28-19-27(20-38-32-17-9-10-18-37-32)41(22-28)36(46)48-23-25-11-3-1-4-12-25/h1-18,27-28,31H,19-24H2,(H,37,38)(H,39,42)(H,40,43)(H,44,45)/t27-,28+,31-/m0/s1
InChIKeyMRGLCDMUTJGVNZ-QXIHQKPUSA-N
XLogP3.96
TPSA159.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.72
LogP ≤ 53.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[(2-phenylbenzoyl)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-[(2-phenylbenzoyl)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-[(2-phenylbenzoyl)amino]-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid (CID 11607085) is (2S)-2-[(2-phenylbenzoyl)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-[(2-phenylbenzoyl)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-[(2-phenylbenzoyl)amino]-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid is O=C(CO[C@@H]1C[C@@H](CNc2ccccn2)N(C(=O)OCc2ccccc2)C1)NC[C@H](NC(=O)c1ccccc1-c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[(2-phenylbenzoyl)amino]-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid?
The InChIKey is MRGLCDMUTJGVNZ-QXIHQKPUSA-N. The full InChI is InChI=1S/C36H37N5O7/c42-33(39-21-31(35(44)45)40-34(43)30-16-8-7-15-29(30)26-13-5-2-6-14-26)24-47-28-19-27(20-38-32-17-9-10-18-37-32)41(22-28)36(46)48-23-25-11-3-1-4-12-25/h1-18,27-28,31H,19-24H2,(H,37,38)(H,39,42)(H,40,43)(H,44,45)/t27-,28+,31-/m0/s1.
What are the key properties of (2S)-2-[(2-phenylbenzoyl)amino]-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid?
(2S)-2-[(2-phenylbenzoyl)amino]-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid has a molecular weight of 651.72 g/mol, XLogP of 3.96, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-phenylbenzoyl)amino]-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid is sourced from PubChem (CID 11607085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).