2-[4-[[(2S)-1-[[(2R)-1-[[2-(aminomethyl)-5-chlorophenyl]methylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-4-pyridin-2-ylbutan-2-yl]sulfamoylmethyl]phenyl]acetic acid

C29H34ClN5O7S — CID 143425703

About 2-[4-[[(2S)-1-[[(2R)-1-[[2-(aminomethyl)-5-chlorophenyl]methylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-4-pyridin-2-ylbutan-2-yl]sulfamoylmethyl]phenyl]acetic acid

2-[4-[[(2S)-1-[[(2R)-1-[[2-(aminomethyl)-5-chlorophenyl]methylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-4-pyridin-2-ylbutan-2-yl]sulfamoylmethyl]phenyl]acetic acid (PubChem CID 143425703) has the molecular formula C29H34ClN5O7S and a molecular weight of 632.14 g/mol. Its IUPAC name is 2-[4-[[(2S)-1-[[(2R)-1-[[2-(aminomethyl)-5-chlorophenyl]methylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-4-pyridin-2-ylbutan-2-yl]sulfamoylmethyl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[(2S)-1-[[(2R)-1-[[2-(aminomethyl)-5-chlorophenyl]methylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-4-pyridin-2-ylbutan-2-yl]sulfamoylmethyl]phenyl]acetic acid
• PubChem CID: 143425703
• Molecular Formula: C29H34ClN5O7S
• Molecular Weight: 632.14 g/mol
• Exact Mass: 631.19
• IUPAC Name: 2-[4-[[(2S)-1-[[(2R)-1-[[2-(aminomethyl)-5-chlorophenyl]methylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-4-pyridin-2-ylbutan-2-yl]sulfamoylmethyl]phenyl]acetic acid
• SMILES: NCc1ccc(Cl)cc1CNC(=O)[C@@H](CO)NC(=O)[C@H](CCc1ccccn1)NS(=O)(=O)Cc1ccc(CC(=O)O)cc1
• InChI: InChI=1S/C29H34ClN5O7S/c30-23-9-8-21(15-31)22(14-23)16-33-28(39)26(17-36)34-29(40)25(11-10-24-3-1-2-12-32-24)35-43(41,42)18-20-6-4-19(5-7-20)13-27(37)38/h1-9,12,14,25-26,35-36H,10-11,13,15-18,31H2,(H,33,39)(H,34,40)(H,37,38)/t25-,26+/m0/s1
• InChIKey: NTWFEYFDAQQPSO-IZZNHLLZSA-N
• XLogP: 1.04
• TPSA: 200.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.14
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2S)-1-[[(2R)-1-[[2-(aminomethyl)-5-chlorophenyl]methylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-4-pyridin-2-ylbutan-2-yl]sulfamoylmethyl]phenyl]acetic acid?

The IUPAC name of 2-[4-[[(2S)-1-[[(2R)-1-[[2-(aminomethyl)-5-chlorophenyl]methylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-4-pyridin-2-ylbutan-2-yl]sulfamoylmethyl]phenyl]acetic acid (CID 143425703) is 2-[4-[[(2S)-1-[[(2R)-1-[[2-(aminomethyl)-5-chlorophenyl]methylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-4-pyridin-2-ylbutan-2-yl]sulfamoylmethyl]phenyl]acetic acid.

What is the SMILES notation for 2-[4-[[(2S)-1-[[(2R)-1-[[2-(aminomethyl)-5-chlorophenyl]methylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-4-pyridin-2-ylbutan-2-yl]sulfamoylmethyl]phenyl]acetic acid?

The canonical SMILES for 2-[4-[[(2S)-1-[[(2R)-1-[[2-(aminomethyl)-5-chlorophenyl]methylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-4-pyridin-2-ylbutan-2-yl]sulfamoylmethyl]phenyl]acetic acid is NCc1ccc(Cl)cc1CNC(=O)[C@@H](CO)NC(=O)[C@H](CCc1ccccn1)NS(=O)(=O)Cc1ccc(CC(=O)O)cc1.

What is the InChIKey of 2-[4-[[(2S)-1-[[(2R)-1-[[2-(aminomethyl)-5-chlorophenyl]methylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-4-pyridin-2-ylbutan-2-yl]sulfamoylmethyl]phenyl]acetic acid?

The InChIKey is NTWFEYFDAQQPSO-IZZNHLLZSA-N. The full InChI is InChI=1S/C29H34ClN5O7S/c30-23-9-8-21(15-31)22(14-23)16-33-28(39)26(17-36)34-29(40)25(11-10-24-3-1-2-12-32-24)35-43(41,42)18-20-6-4-19(5-7-20)13-27(37)38/h1-9,12,14,25-26,35-36H,10-11,13,15-18,31H2,(H,33,39)(H,34,40)(H,37,38)/t25-,26+/m0/s1.

What are the key properties of 2-[4-[[(2S)-1-[[(2R)-1-[[2-(aminomethyl)-5-chlorophenyl]methylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-4-pyridin-2-ylbutan-2-yl]sulfamoylmethyl]phenyl]acetic acid?

2-[4-[[(2S)-1-[[(2R)-1-[[2-(aminomethyl)-5-chlorophenyl]methylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-4-pyridin-2-ylbutan-2-yl]sulfamoylmethyl]phenyl]acetic acid has a molecular weight of 632.14 g/mol, XLogP of 1.04, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[(2S)-1-[[(2R)-1-[[2-(aminomethyl)-5-chlorophenyl]methylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-4-pyridin-2-ylbutan-2-yl]sulfamoylmethyl]phenyl]acetic acid is sourced from PubChem (CID 143425703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).