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

C32H31F6N5O7 — CID 11549394

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

(2S)-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid (PubChem CID 11549394) has the molecular formula C32H31F6N5O7 and a molecular weight of 711.62 g/mol. Its IUPAC name is (2S)-2-[[3,5-bis(trifluoromethyl)benzoyl]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-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid
• PubChem CID: 11549394
• Molecular Formula: C32H31F6N5O7
• Molecular Weight: 711.62 g/mol
• Exact Mass: 711.21
• IUPAC Name: (2S)-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-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)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)O
• InChI: InChI=1S/C32H31F6N5O7/c33-31(34,35)21-10-20(11-22(12-21)32(36,37)38)28(45)42-25(29(46)47)15-41-27(44)18-49-24-13-23(14-40-26-8-4-5-9-39-26)43(16-24)30(48)50-17-19-6-2-1-3-7-19/h1-12,23-25H,13-18H2,(H,39,40)(H,41,44)(H,42,45)(H,46,47)/t23-,24+,25-/m0/s1
• InChIKey: LZFGWSCUXUSZJD-GVAUOCQISA-N
• XLogP: 4.33
• TPSA: 159.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	711.62
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3,5-bis(trifluoromethyl)benzoyl]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-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid (CID 11549394) is (2S)-2-[[3,5-bis(trifluoromethyl)benzoyl]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-[[3,5-bis(trifluoromethyl)benzoyl]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-[[3,5-bis(trifluoromethyl)benzoyl]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)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)O.

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

The InChIKey is LZFGWSCUXUSZJD-GVAUOCQISA-N. The full InChI is InChI=1S/C32H31F6N5O7/c33-31(34,35)21-10-20(11-22(12-21)32(36,37)38)28(45)42-25(29(46)47)15-41-27(44)18-49-24-13-23(14-40-26-8-4-5-9-39-26)43(16-24)30(48)50-17-19-6-2-1-3-7-19/h1-12,23-25H,13-18H2,(H,39,40)(H,41,44)(H,42,45)(H,46,47)/t23-,24+,25-/m0/s1.

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

(2S)-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid has a molecular weight of 711.62 g/mol, XLogP of 4.33, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-[[2-[(3R,5S)-1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid is sourced from PubChem (CID 11549394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).