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

C32H37N5O7 — CID 58916202

IUPAC(2S)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-(3-phenylpropanoylamino)propanoic acid
SMILESO=C(CO[C@@H]1C[C@@H](CNc2ccccn2)N(C(=O)OCc2ccccc2)C1)NC[C@H](NC(=O)CCc1ccccc1)C(=O)O
InChIInChI=1S/C32H37N5O7/c38-29(15-14-23-9-3-1-4-10-23)36-27(31(40)41)19-35-30(39)22-43-26-17-25(18-34-28-13-7-8-16-33-28)37(20-26)32(42)44-21-24-11-5-2-6-12-24/h1-13,16,25-27H,14-15,17-22H2,(H,33,34)(H,35,39)(H,36,38)(H,40,41)/t25-,26+,27-/m0/s1
InChIKeyIXFAGPXZKNFPLS-VJGNERBWSA-N
MW603.68 g/mol
LogP2.61
Rot. Bonds15

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

(2S)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-(3-phenylpropanoylamino)propanoic acid (PubChem CID 58916202) has the molecular formula C32H37N5O7 and a molecular weight of 603.68 g/mol. Its IUPAC name is (2S)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-(3-phenylpropanoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-(3-phenylpropanoylamino)propanoic acid
PubChem CID58916202
Molecular FormulaC32H37N5O7
Molecular Weight603.68 g/mol
Exact Mass603.27
IUPAC Name(2S)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-(3-phenylpropanoylamino)propanoic acid
SMILESO=C(CO[C@@H]1C[C@@H](CNc2ccccn2)N(C(=O)OCc2ccccc2)C1)NC[C@H](NC(=O)CCc1ccccc1)C(=O)O
InChIInChI=1S/C32H37N5O7/c38-29(15-14-23-9-3-1-4-10-23)36-27(31(40)41)19-35-30(39)22-43-26-17-25(18-34-28-13-7-8-16-33-28)37(20-26)32(42)44-21-24-11-5-2-6-12-24/h1-13,16,25-27H,14-15,17-22H2,(H,33,34)(H,35,39)(H,36,38)(H,40,41)/t25-,26+,27-/m0/s1
InChIKeyIXFAGPXZKNFPLS-VJGNERBWSA-N
XLogP2.61
TPSA159.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.68
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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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-(3-phenylpropanoylamino)propanoic acid?
The IUPAC name of (2S)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-(3-phenylpropanoylamino)propanoic acid (CID 58916202) is (2S)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-(3-phenylpropanoylamino)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-(3-phenylpropanoylamino)propanoic acid?
The canonical SMILES for (2S)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-(3-phenylpropanoylamino)propanoic acid is O=C(CO[C@@H]1C[C@@H](CNc2ccccn2)N(C(=O)OCc2ccccc2)C1)NC[C@H](NC(=O)CCc1ccccc1)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-(3-phenylpropanoylamino)propanoic acid?
The InChIKey is IXFAGPXZKNFPLS-VJGNERBWSA-N. The full InChI is InChI=1S/C32H37N5O7/c38-29(15-14-23-9-3-1-4-10-23)36-27(31(40)41)19-35-30(39)22-43-26-17-25(18-34-28-13-7-8-16-33-28)37(20-26)32(42)44-21-24-11-5-2-6-12-24/h1-13,16,25-27H,14-15,17-22H2,(H,33,34)(H,35,39)(H,36,38)(H,40,41)/t25-,26+,27-/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-(3-phenylpropanoylamino)propanoic acid?
(2S)-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-(3-phenylpropanoylamino)propanoic acid has a molecular weight of 603.68 g/mol, XLogP of 2.61, 15 rotatable bonds, 4 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-(3-phenylpropanoylamino)propanoic acid is sourced from PubChem (CID 58916202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).