(2S)-1-[(2R)-2-[[1-[N-[(2S)-2-amino-3-methylbutanoyl]carbamimidoyl]piperidin-4-yl]methyl-methylsulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide

C27H43N7O5S — CID 173335063

About (2S)-1-[(2R)-2-[[1-[N-[(2S)-2-amino-3-methylbutanoyl]carbamimidoyl]piperidin-4-yl]methyl-methylsulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide

(2S)-1-[(2R)-2-[[1-[N-[(2S)-2-amino-3-methylbutanoyl]carbamimidoyl]piperidin-4-yl]methyl-methylsulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide (PubChem CID 173335063) has the molecular formula C27H43N7O5S and a molecular weight of 577.75 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-[[1-[N-[(2S)-2-amino-3-methylbutanoyl]carbamimidoyl]piperidin-4-yl]methyl-methylsulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2R)-2-[[1-[N-[(2S)-2-amino-3-methylbutanoyl]carbamimidoyl]piperidin-4-yl]methyl-methylsulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 173335063
• Molecular Formula: C27H43N7O5S
• Molecular Weight: 577.75 g/mol
• Exact Mass: 577.30
• IUPAC Name: (2S)-1-[(2R)-2-[[1-[N-[(2S)-2-amino-3-methylbutanoyl]carbamimidoyl]piperidin-4-yl]methyl-methylsulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide
• SMILES: [H]/N=C(\NC(=O)[C@@H](N)C(C)C)N1CCC(CN([C@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(N)=O)S(C)(=O)=O)CC1
• InChI: InChI=1S/C27H43N7O5S/c1-18(2)23(28)25(36)31-27(30)32-14-11-20(12-15-32)17-34(40(3,38)39)22(16-19-8-5-4-6-9-19)26(37)33-13-7-10-21(33)24(29)35/h4-6,8-9,18,20-23H,7,10-17,28H2,1-3H3,(H2,29,35)(H2,30,31,36)/t21-,22+,23-/m0/s1
• InChIKey: QYQJEBFBDCEJSC-ZRBLBEILSA-N
• XLogP: 0.08
• TPSA: 182.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.75
LogP ≤ 5	0.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-[[1-[N-[(2S)-2-amino-3-methylbutanoyl]carbamimidoyl]piperidin-4-yl]methyl-methylsulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2R)-2-[[1-[N-[(2S)-2-amino-3-methylbutanoyl]carbamimidoyl]piperidin-4-yl]methyl-methylsulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide (CID 173335063) is (2S)-1-[(2R)-2-[[1-[N-[(2S)-2-amino-3-methylbutanoyl]carbamimidoyl]piperidin-4-yl]methyl-methylsulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2R)-2-[[1-[N-[(2S)-2-amino-3-methylbutanoyl]carbamimidoyl]piperidin-4-yl]methyl-methylsulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2R)-2-[[1-[N-[(2S)-2-amino-3-methylbutanoyl]carbamimidoyl]piperidin-4-yl]methyl-methylsulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide is [H]/N=C(\NC(=O)[C@@H](N)C(C)C)N1CCC(CN([C@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(N)=O)S(C)(=O)=O)CC1.

What is the InChIKey of (2S)-1-[(2R)-2-[[1-[N-[(2S)-2-amino-3-methylbutanoyl]carbamimidoyl]piperidin-4-yl]methyl-methylsulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide?

The InChIKey is QYQJEBFBDCEJSC-ZRBLBEILSA-N. The full InChI is InChI=1S/C27H43N7O5S/c1-18(2)23(28)25(36)31-27(30)32-14-11-20(12-15-32)17-34(40(3,38)39)22(16-19-8-5-4-6-9-19)26(37)33-13-7-10-21(33)24(29)35/h4-6,8-9,18,20-23H,7,10-17,28H2,1-3H3,(H2,29,35)(H2,30,31,36)/t21-,22+,23-/m0/s1.

What are the key properties of (2S)-1-[(2R)-2-[[1-[N-[(2S)-2-amino-3-methylbutanoyl]carbamimidoyl]piperidin-4-yl]methyl-methylsulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide?

(2S)-1-[(2R)-2-[[1-[N-[(2S)-2-amino-3-methylbutanoyl]carbamimidoyl]piperidin-4-yl]methyl-methylsulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide has a molecular weight of 577.75 g/mol, XLogP of 0.08, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2R)-2-[[1-[N-[(2S)-2-amino-3-methylbutanoyl]carbamimidoyl]piperidin-4-yl]methyl-methylsulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 173335063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).