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

C30H33N5O7 — CID 16756504

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

(2S)-2-benzamido-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid (PubChem CID 16756504) has the molecular formula C30H33N5O7 and a molecular weight of 575.62 g/mol. Its IUPAC name is (2S)-2-benzamido-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-benzamido-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid
• PubChem CID: 16756504
• Molecular Formula: C30H33N5O7
• Molecular Weight: 575.62 g/mol
• Exact Mass: 575.24
• IUPAC Name: (2S)-2-benzamido-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid
• SMILES: O=C(CO[C@@H]1C[C@@H](CNc2ccccn2)N(C(=O)OCc2ccccc2)C1)NC[C@H](NC(=O)c1ccccc1)C(=O)O
• InChI: InChI=1S/C30H33N5O7/c36-27(33-17-25(29(38)39)34-28(37)22-11-5-2-6-12-22)20-41-24-15-23(16-32-26-13-7-8-14-31-26)35(18-24)30(40)42-19-21-9-3-1-4-10-21/h1-14,23-25H,15-20H2,(H,31,32)(H,33,36)(H,34,37)(H,38,39)/t23-,24+,25-/m0/s1
• InChIKey: VFVGVPLUVIXFKU-GVAUOCQISA-N
• XLogP: 2.29
• TPSA: 159.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.62
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S)-2-benzamido-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid (CID 16756504) is (2S)-2-benzamido-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-benzamido-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-benzamido-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)C(=O)O.

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

The InChIKey is VFVGVPLUVIXFKU-GVAUOCQISA-N. The full InChI is InChI=1S/C30H33N5O7/c36-27(33-17-25(29(38)39)34-28(37)22-11-5-2-6-12-22)20-41-24-15-23(16-32-26-13-7-8-14-31-26)35(18-24)30(40)42-19-21-9-3-1-4-10-21/h1-14,23-25H,15-20H2,(H,31,32)(H,33,36)(H,34,37)(H,38,39)/t23-,24+,25-/m0/s1.

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

(2S)-2-benzamido-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid has a molecular weight of 575.62 g/mol, XLogP of 2.29, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-benzamido-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid is sourced from PubChem (CID 16756504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).