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

C31H35N5O7 — CID 11498003

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

(2S)-2-[(2-methylbenzoyl)amino]-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid (PubChem CID 11498003) has the molecular formula C31H35N5O7 and a molecular weight of 589.65 g/mol. Its IUPAC name is (2S)-2-[(2-methylbenzoyl)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-methylbenzoyl)amino]-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid
• PubChem CID: 11498003
• Molecular Formula: C31H35N5O7
• Molecular Weight: 589.65 g/mol
• Exact Mass: 589.25
• IUPAC Name: (2S)-2-[(2-methylbenzoyl)amino]-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid
• SMILES: Cc1ccccc1C(=O)N[C@@H](CNC(=O)CO[C@@H]1C[C@@H](CNc2ccccn2)N(C(=O)OCc2ccccc2)C1)C(=O)O
• InChI: InChI=1S/C31H35N5O7/c1-21-9-5-6-12-25(21)29(38)35-26(30(39)40)17-34-28(37)20-42-24-15-23(16-33-27-13-7-8-14-32-27)36(18-24)31(41)43-19-22-10-3-2-4-11-22/h2-14,23-24,26H,15-20H2,1H3,(H,32,33)(H,34,37)(H,35,38)(H,39,40)/t23-,24+,26-/m0/s1
• InChIKey: ZZCRIRXTTZYBJW-GSLIJJQTSA-N
• XLogP: 2.60
• TPSA: 159.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.65
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylbenzoyl)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-methylbenzoyl)amino]-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid (CID 11498003) is (2S)-2-[(2-methylbenzoyl)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-methylbenzoyl)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-methylbenzoyl)amino]-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid is Cc1ccccc1C(=O)N[C@@H](CNC(=O)CO[C@@H]1C[C@@H](CNc2ccccn2)N(C(=O)OCc2ccccc2)C1)C(=O)O.

What is the InChIKey of (2S)-2-[(2-methylbenzoyl)amino]-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid?

The InChIKey is ZZCRIRXTTZYBJW-GSLIJJQTSA-N. The full InChI is InChI=1S/C31H35N5O7/c1-21-9-5-6-12-25(21)29(38)35-26(30(39)40)17-34-28(37)20-42-24-15-23(16-33-27-13-7-8-14-32-27)36(18-24)31(41)43-19-22-10-3-2-4-11-22/h2-14,23-24,26H,15-20H2,1H3,(H,32,33)(H,34,37)(H,35,38)(H,39,40)/t23-,24+,26-/m0/s1.

What are the key properties of (2S)-2-[(2-methylbenzoyl)amino]-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid?

(2S)-2-[(2-methylbenzoyl)amino]-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid has a molecular weight of 589.65 g/mol, XLogP of 2.60, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-methylbenzoyl)amino]-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid is sourced from PubChem (CID 11498003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).