(2S)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(4-phenylphenyl)carbamoylamino]propanoic acid

C36H38N6O7 — CID 11721646

IUPAC(2S)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(4-phenylphenyl)carbamoylamino]propanoic acid
SMILESO=C(CO[C@@H]1C[C@@H](CNc2ccccn2)N(C(=O)OCc2ccccc2)C1)NC[C@H](NC(=O)Nc1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C36H38N6O7/c43-33(39-21-31(34(44)45)41-35(46)40-28-16-14-27(15-17-28)26-11-5-2-6-12-26)24-48-30-19-29(20-38-32-13-7-8-18-37-32)42(22-30)36(47)49-23-25-9-3-1-4-10-25/h1-18,29-31H,19-24H2,(H,37,38)(H,39,43)(H,44,45)(H2,40,41,46)/t29-,30+,31-/m0/s1
InChIKeyPINWKOWMUAOTOO-YPKYBTACSA-N
MW666.74 g/mol
LogP4.35
Rot. Bonds14

About (2S)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(4-phenylphenyl)carbamoylamino]propanoic acid

(2S)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(4-phenylphenyl)carbamoylamino]propanoic acid (PubChem CID 11721646) has the molecular formula C36H38N6O7 and a molecular weight of 666.74 g/mol. Its IUPAC name is (2S)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(4-phenylphenyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(4-phenylphenyl)carbamoylamino]propanoic acid
PubChem CID11721646
Molecular FormulaC36H38N6O7
Molecular Weight666.74 g/mol
Exact Mass666.28
IUPAC Name(2S)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(4-phenylphenyl)carbamoylamino]propanoic acid
SMILESO=C(CO[C@@H]1C[C@@H](CNc2ccccn2)N(C(=O)OCc2ccccc2)C1)NC[C@H](NC(=O)Nc1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C36H38N6O7/c43-33(39-21-31(34(44)45)41-35(46)40-28-16-14-27(15-17-28)26-11-5-2-6-12-26)24-48-30-19-29(20-38-32-13-7-8-18-37-32)42(22-30)36(47)49-23-25-9-3-1-4-10-25/h1-18,29-31H,19-24H2,(H,37,38)(H,39,43)(H,44,45)(H2,40,41,46)/t29-,30+,31-/m0/s1
InChIKeyPINWKOWMUAOTOO-YPKYBTACSA-N
XLogP4.35
TPSA171.22 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.74
LogP ≤ 54.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2S)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(4-phenylphenyl)carbamoylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(4-phenylphenyl)carbamoylamino]propanoic acid?
The IUPAC name of (2S)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(4-phenylphenyl)carbamoylamino]propanoic acid (CID 11721646) is (2S)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(4-phenylphenyl)carbamoylamino]propanoic acid.
What is the SMILES notation for (2S)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(4-phenylphenyl)carbamoylamino]propanoic acid?
The canonical SMILES for (2S)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(4-phenylphenyl)carbamoylamino]propanoic acid is O=C(CO[C@@H]1C[C@@H](CNc2ccccn2)N(C(=O)OCc2ccccc2)C1)NC[C@H](NC(=O)Nc1ccc(-c2ccccc2)cc1)C(=O)O.
What is the InChIKey of (2S)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(4-phenylphenyl)carbamoylamino]propanoic acid?
The InChIKey is PINWKOWMUAOTOO-YPKYBTACSA-N. The full InChI is InChI=1S/C36H38N6O7/c43-33(39-21-31(34(44)45)41-35(46)40-28-16-14-27(15-17-28)26-11-5-2-6-12-26)24-48-30-19-29(20-38-32-13-7-8-18-37-32)42(22-30)36(47)49-23-25-9-3-1-4-10-25/h1-18,29-31H,19-24H2,(H,37,38)(H,39,43)(H,44,45)(H2,40,41,46)/t29-,30+,31-/m0/s1.
What are the key properties of (2S)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(4-phenylphenyl)carbamoylamino]propanoic acid?
(2S)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(4-phenylphenyl)carbamoylamino]propanoic acid has a molecular weight of 666.74 g/mol, XLogP of 4.35, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(4-phenylphenyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 11721646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).