1-[(2S)-2-[[(2S)-2-[[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoyl]amino]-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

C35H42FN5O7S — CID 23644702

About 1-[(2S)-2-[[(2S)-2-[[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoyl]amino]-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

1-[(2S)-2-[[(2S)-2-[[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoyl]amino]-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 23644702) has the molecular formula C35H42FN5O7S and a molecular weight of 695.81 g/mol. Its IUPAC name is 1-[(2S)-2-[[(2S)-2-[[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoyl]amino]-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(2S)-2-[[(2S)-2-[[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoyl]amino]-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 23644702
• Molecular Formula: C35H42FN5O7S
• Molecular Weight: 695.81 g/mol
• Exact Mass: 695.28
• IUPAC Name: 1-[(2S)-2-[[(2S)-2-[[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoyl]amino]-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
• SMILES: C[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1)C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C35H42FN5O7S/c1-22(25-12-14-28(36)15-13-25)38-32(42)26-18-27(20-30(19-26)40(3)49(4,47)48)33(43)39-29(17-24-9-6-5-7-10-24)21-37-23(2)34(44)41-16-8-11-31(41)35(45)46/h5-7,9-10,12-15,18-20,22-23,29,31,37H,8,11,16-17,21H2,1-4H3,(H,38,42)(H,39,43)(H,45,46)/t22-,23+,29+,31?/m1/s1
• InChIKey: ROHLWINGUSSOET-BLXFQCPISA-N
• XLogP: 3.11
• TPSA: 165.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	695.81
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[[(2S)-2-[[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoyl]amino]-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[(2S)-2-[[(2S)-2-[[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoyl]amino]-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (CID 23644702) is 1-[(2S)-2-[[(2S)-2-[[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoyl]amino]-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[(2S)-2-[[(2S)-2-[[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoyl]amino]-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[(2S)-2-[[(2S)-2-[[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoyl]amino]-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is C[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1)C(=O)N1CCCC1C(=O)O.

What is the InChIKey of 1-[(2S)-2-[[(2S)-2-[[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoyl]amino]-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is ROHLWINGUSSOET-BLXFQCPISA-N. The full InChI is InChI=1S/C35H42FN5O7S/c1-22(25-12-14-28(36)15-13-25)38-32(42)26-18-27(20-30(19-26)40(3)49(4,47)48)33(43)39-29(17-24-9-6-5-7-10-24)21-37-23(2)34(44)41-16-8-11-31(41)35(45)46/h5-7,9-10,12-15,18-20,22-23,29,31,37H,8,11,16-17,21H2,1-4H3,(H,38,42)(H,39,43)(H,45,46)/t22-,23+,29+,31?/m1/s1.

What are the key properties of 1-[(2S)-2-[[(2S)-2-[[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoyl]amino]-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

1-[(2S)-2-[[(2S)-2-[[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoyl]amino]-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 695.81 g/mol, XLogP of 3.11, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[[(2S)-2-[[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoyl]amino]-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23644702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).