(2S,4S)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-fluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide

C32H34FN3O5 — CID 58682184

About (2S,4S)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-fluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide

(2S,4S)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-fluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 58682184) has the molecular formula C32H34FN3O5 and a molecular weight of 559.64 g/mol. Its IUPAC name is (2S,4S)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-fluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-fluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 58682184
• Molecular Formula: C32H34FN3O5
• Molecular Weight: 559.64 g/mol
• Exact Mass: 559.25
• IUPAC Name: (2S,4S)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-fluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide
• SMILES: Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1C[C@@H](F)C[C@H]1C(=O)N[C@H]1CCc2ccccc21
• InChI: InChI=1S/C32H34FN3O5/c1-19-23(12-7-13-28(19)37)30(39)35-26(16-20-8-3-2-4-9-20)29(38)32(41)36-18-22(33)17-27(36)31(40)34-25-15-14-21-10-5-6-11-24(21)25/h2-13,22,25-27,29,37-38H,14-18H2,1H3,(H,34,40)(H,35,39)/t22-,25-,26-,27-,29-/m0/s1
• InChIKey: ZLURLIJCPZJUAP-OXHJWIHTSA-N
• XLogP: 3.15
• TPSA: 118.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.64
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-fluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-fluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide (CID 58682184) is (2S,4S)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-fluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-fluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-fluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide is Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1C[C@@H](F)C[C@H]1C(=O)N[C@H]1CCc2ccccc21.

What is the InChIKey of (2S,4S)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-fluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide?

The InChIKey is ZLURLIJCPZJUAP-OXHJWIHTSA-N. The full InChI is InChI=1S/C32H34FN3O5/c1-19-23(12-7-13-28(19)37)30(39)35-26(16-20-8-3-2-4-9-20)29(38)32(41)36-18-22(33)17-27(36)31(40)34-25-15-14-21-10-5-6-11-24(21)25/h2-13,22,25-27,29,37-38H,14-18H2,1H3,(H,34,40)(H,35,39)/t22-,25-,26-,27-,29-/m0/s1.

What are the key properties of (2S,4S)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-fluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide?

(2S,4S)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-fluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 559.64 g/mol, XLogP of 3.15, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-fluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 58682184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).