(2S)-N-[(2S,3R)-1-[[(2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-[[(2R)-2-azido-3-phenylpropanoyl]amino]-4-methylpentanamide

C31H45N7O6S — CID 137349451

About (2S)-N-[(2S,3R)-1-[[(2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-[[(2R)-2-azido-3-phenylpropanoyl]amino]-4-methylpentanamide

(2S)-N-[(2S,3R)-1-[[(2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-[[(2R)-2-azido-3-phenylpropanoyl]amino]-4-methylpentanamide (PubChem CID 137349451) has the molecular formula C31H45N7O6S and a molecular weight of 643.81 g/mol. Its IUPAC name is (2S)-N-[(2S,3R)-1-[[(2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-[[(2R)-2-azido-3-phenylpropanoyl]amino]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S,3R)-1-[[(2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-[[(2R)-2-azido-3-phenylpropanoyl]amino]-4-methylpentanamide
• PubChem CID: 137349451
• Molecular Formula: C31H45N7O6S
• Molecular Weight: 643.81 g/mol
• Exact Mass: 643.32
• IUPAC Name: (2S)-N-[(2S,3R)-1-[[(2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-[[(2R)-2-azido-3-phenylpropanoyl]amino]-4-methylpentanamide
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@H](C(=O)N[C@H](CCS(C)(=O)=O)Cc1ccc(CN)cc1)[C@@H](C)O
• InChI: InChI=1S/C31H45N7O6S/c1-20(2)16-26(35-30(41)27(37-38-33)18-22-8-6-5-7-9-22)29(40)36-28(21(3)39)31(42)34-25(14-15-45(4,43)44)17-23-10-12-24(19-32)13-11-23/h5-13,20-21,25-28,39H,14-19,32H2,1-4H3,(H,34,42)(H,35,41)(H,36,40)/t21-,25-,26+,27-,28+/m1/s1
• InChIKey: XLNBYEKPCUBUPH-GSQIWVKLSA-N
• XLogP: 1.93
• TPSA: 216.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.81
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3R)-1-[[(2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-[[(2R)-2-azido-3-phenylpropanoyl]amino]-4-methylpentanamide?

The IUPAC name of (2S)-N-[(2S,3R)-1-[[(2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-[[(2R)-2-azido-3-phenylpropanoyl]amino]-4-methylpentanamide (CID 137349451) is (2S)-N-[(2S,3R)-1-[[(2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-[[(2R)-2-azido-3-phenylpropanoyl]amino]-4-methylpentanamide.

What is the SMILES notation for (2S)-N-[(2S,3R)-1-[[(2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-[[(2R)-2-azido-3-phenylpropanoyl]amino]-4-methylpentanamide?

The canonical SMILES for (2S)-N-[(2S,3R)-1-[[(2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-[[(2R)-2-azido-3-phenylpropanoyl]amino]-4-methylpentanamide is CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@H](C(=O)N[C@H](CCS(C)(=O)=O)Cc1ccc(CN)cc1)[C@@H](C)O.

What is the InChIKey of (2S)-N-[(2S,3R)-1-[[(2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-[[(2R)-2-azido-3-phenylpropanoyl]amino]-4-methylpentanamide?

The InChIKey is XLNBYEKPCUBUPH-GSQIWVKLSA-N. The full InChI is InChI=1S/C31H45N7O6S/c1-20(2)16-26(35-30(41)27(37-38-33)18-22-8-6-5-7-9-22)29(40)36-28(21(3)39)31(42)34-25(14-15-45(4,43)44)17-23-10-12-24(19-32)13-11-23/h5-13,20-21,25-28,39H,14-19,32H2,1-4H3,(H,34,42)(H,35,41)(H,36,40)/t21-,25-,26+,27-,28+/m1/s1.

What are the key properties of (2S)-N-[(2S,3R)-1-[[(2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-[[(2R)-2-azido-3-phenylpropanoyl]amino]-4-methylpentanamide?

(2S)-N-[(2S,3R)-1-[[(2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-[[(2R)-2-azido-3-phenylpropanoyl]amino]-4-methylpentanamide has a molecular weight of 643.81 g/mol, XLogP of 1.93, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S,3R)-1-[[(2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-[[(2R)-2-azido-3-phenylpropanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 137349451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).