acetic acid;2-[[(2S)-4-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-[(3-methoxyphenyl)methyl]amino]acetic acid

C33H42N6O9S — CID 67734231

About acetic acid;2-[[(2S)-4-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-[(3-methoxyphenyl)methyl]amino]acetic acid

acetic acid;2-[[(2S)-4-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-[(3-methoxyphenyl)methyl]amino]acetic acid (PubChem CID 67734231) has the molecular formula C33H42N6O9S and a molecular weight of 698.80 g/mol. Its IUPAC name is acetic acid;2-[[(2S)-4-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-[(3-methoxyphenyl)methyl]amino]acetic acid.

Molecular Properties

• Compound Name: acetic acid;2-[[(2S)-4-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-[(3-methoxyphenyl)methyl]amino]acetic acid
• PubChem CID: 67734231
• Molecular Formula: C33H42N6O9S
• Molecular Weight: 698.80 g/mol
• Exact Mass: 698.27
• IUPAC Name: acetic acid;2-[[(2S)-4-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-[(3-methoxyphenyl)methyl]amino]acetic acid
• SMILES: CC(=O)O.COc1cccc(CN(CC(=O)O)C(=O)[C@H](CC(=O)NC[C@@H]2CCCN(C=NN)C2)NS(=O)(=O)c2ccc3ccccc3c2)c1
• InChI: InChI=1S/C31H38N6O7S.C2H4O2/c1-44-26-10-4-6-22(14-26)19-37(20-30(39)40)31(41)28(16-29(38)33-17-23-7-5-13-36(18-23)21-34-32)35-45(42,43)27-12-11-24-8-2-3-9-25(24)15-27;1-2(3)4/h2-4,6,8-12,14-15,21,23,28,35H,5,7,13,16-20,32H2,1H3,(H,33,38)(H,39,40);1H3,(H,3,4)/t23-,28-;/m0./s1
• InChIKey: UNUXPIBIPTVOHO-DVASCVOVSA-N
• XLogP: 1.82
• TPSA: 221.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	698.80
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-[[(2S)-4-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-[(3-methoxyphenyl)methyl]amino]acetic acid?

The IUPAC name of acetic acid;2-[[(2S)-4-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-[(3-methoxyphenyl)methyl]amino]acetic acid (CID 67734231) is acetic acid;2-[[(2S)-4-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-[(3-methoxyphenyl)methyl]amino]acetic acid.

What is the SMILES notation for acetic acid;2-[[(2S)-4-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-[(3-methoxyphenyl)methyl]amino]acetic acid?

The canonical SMILES for acetic acid;2-[[(2S)-4-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-[(3-methoxyphenyl)methyl]amino]acetic acid is CC(=O)O.COc1cccc(CN(CC(=O)O)C(=O)[C@H](CC(=O)NC[C@@H]2CCCN(C=NN)C2)NS(=O)(=O)c2ccc3ccccc3c2)c1.

What is the InChIKey of acetic acid;2-[[(2S)-4-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-[(3-methoxyphenyl)methyl]amino]acetic acid?

The InChIKey is UNUXPIBIPTVOHO-DVASCVOVSA-N. The full InChI is InChI=1S/C31H38N6O7S.C2H4O2/c1-44-26-10-4-6-22(14-26)19-37(20-30(39)40)31(41)28(16-29(38)33-17-23-7-5-13-36(18-23)21-34-32)35-45(42,43)27-12-11-24-8-2-3-9-25(24)15-27;1-2(3)4/h2-4,6,8-12,14-15,21,23,28,35H,5,7,13,16-20,32H2,1H3,(H,33,38)(H,39,40);1H3,(H,3,4)/t23-,28-;/m0./s1.

What are the key properties of acetic acid;2-[[(2S)-4-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-[(3-methoxyphenyl)methyl]amino]acetic acid?

acetic acid;2-[[(2S)-4-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-[(3-methoxyphenyl)methyl]amino]acetic acid has a molecular weight of 698.80 g/mol, XLogP of 1.82, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;2-[[(2S)-4-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-[(3-methoxyphenyl)methyl]amino]acetic acid is sourced from PubChem (CID 67734231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).