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

C23H29ClN4O7S — CID 143425723

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

2-[4-[[1-[[1-[[2-(aminomethyl)-5-chlorophenyl]methylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]sulfamoylmethyl]phenyl]acetic acid (PubChem CID 143425723) has the molecular formula C23H29ClN4O7S and a molecular weight of 541.03 g/mol. Its IUPAC name is 2-[4-[[1-[[1-[[2-(aminomethyl)-5-chlorophenyl]methylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]sulfamoylmethyl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[1-[[1-[[2-(aminomethyl)-5-chlorophenyl]methylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]sulfamoylmethyl]phenyl]acetic acid
• PubChem CID: 143425723
• Molecular Formula: C23H29ClN4O7S
• Molecular Weight: 541.03 g/mol
• Exact Mass: 540.14
• IUPAC Name: 2-[4-[[1-[[1-[[2-(aminomethyl)-5-chlorophenyl]methylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]sulfamoylmethyl]phenyl]acetic acid
• SMILES: CC(NS(=O)(=O)Cc1ccc(CC(=O)O)cc1)C(=O)NC(CO)C(=O)NCc1cc(Cl)ccc1CN
• InChI: InChI=1S/C23H29ClN4O7S/c1-14(28-36(34,35)13-16-4-2-15(3-5-16)8-21(30)31)22(32)27-20(12-29)23(33)26-11-18-9-19(24)7-6-17(18)10-25/h2-7,9,14,20,28-29H,8,10-13,25H2,1H3,(H,26,33)(H,27,32)(H,30,31)
• InChIKey: DQVJISCUXGPFDP-UHFFFAOYSA-N
• XLogP: 0.03
• TPSA: 187.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.03
LogP ≤ 5	0.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[4-[[1-[[1-[[2-(aminomethyl)-5-chlorophenyl]methylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]sulfamoylmethyl]phenyl]acetic acid (CID 143425723) is 2-[4-[[1-[[1-[[2-(aminomethyl)-5-chlorophenyl]methylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]sulfamoylmethyl]phenyl]acetic acid.

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

The canonical SMILES for 2-[4-[[1-[[1-[[2-(aminomethyl)-5-chlorophenyl]methylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]sulfamoylmethyl]phenyl]acetic acid is CC(NS(=O)(=O)Cc1ccc(CC(=O)O)cc1)C(=O)NC(CO)C(=O)NCc1cc(Cl)ccc1CN.

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

The InChIKey is DQVJISCUXGPFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O7S/c1-14(28-36(34,35)13-16-4-2-15(3-5-16)8-21(30)31)22(32)27-20(12-29)23(33)26-11-18-9-19(24)7-6-17(18)10-25/h2-7,9,14,20,28-29H,8,10-13,25H2,1H3,(H,26,33)(H,27,32)(H,30,31).

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

2-[4-[[1-[[1-[[2-(aminomethyl)-5-chlorophenyl]methylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]sulfamoylmethyl]phenyl]acetic acid has a molecular weight of 541.03 g/mol, XLogP of 0.03, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[1-[[1-[[2-(aminomethyl)-5-chlorophenyl]methylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]sulfamoylmethyl]phenyl]acetic acid is sourced from PubChem (CID 143425723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).