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

C33H42N6O8S — CID 160983142

IUPACacetic acid;methyl (2R)-2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]-3-phenylpropanoate
SMILESCC(=O)O.[H]/N=C(\N)N1CCC[C@@H](CNC(=O)C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N[C@H](Cc2ccccc2)C(=O)OC)C1
InChIInChI=1S/C31H38N6O6S.C2H4O2/c1-43-30(40)27(16-21-8-3-2-4-9-21)35-29(39)26(18-28(38)34-19-22-10-7-15-37(20-22)31(32)33)36-44(41,42)25-14-13-23-11-5-6-12-24(23)17-25;1-2(3)4/h2-6,8-9,11-14,17,22,26-27,36H,7,10,15-16,18-20H2,1H3,(H3,32,33)(H,34,38)(H,35,39);1H3,(H,3,4)/t22-,26-,27+;/m0./s1
InChIKeySZTVHFZACZEKSK-GEWISZGXSA-N
MW682.80 g/mol
LogP1.59
Rot. Bonds12

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

acetic acid;methyl (2R)-2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]-3-phenylpropanoate (PubChem CID 160983142) has the molecular formula C33H42N6O8S and a molecular weight of 682.80 g/mol. Its IUPAC name is acetic acid;methyl (2R)-2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameacetic acid;methyl (2R)-2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]-3-phenylpropanoate
PubChem CID160983142
Molecular FormulaC33H42N6O8S
Molecular Weight682.80 g/mol
Exact Mass682.28
IUPAC Nameacetic acid;methyl (2R)-2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]-3-phenylpropanoate
SMILESCC(=O)O.[H]/N=C(\N)N1CCC[C@@H](CNC(=O)C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N[C@H](Cc2ccccc2)C(=O)OC)C1
InChIInChI=1S/C31H38N6O6S.C2H4O2/c1-43-30(40)27(16-21-8-3-2-4-9-21)35-29(39)26(18-28(38)34-19-22-10-7-15-37(20-22)31(32)33)36-44(41,42)25-14-13-23-11-5-6-12-24(23)17-25;1-2(3)4/h2-6,8-9,11-14,17,22,26-27,36H,7,10,15-16,18-20H2,1H3,(H3,32,33)(H,34,38)(H,35,39);1H3,(H,3,4)/t22-,26-,27+;/m0./s1
InChIKeySZTVHFZACZEKSK-GEWISZGXSA-N
XLogP1.59
TPSA221.08 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.80
LogP ≤ 51.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetic acid;methyl (2R)-2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]-3-phenylpropanoate?
The IUPAC name of acetic acid;methyl (2R)-2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]-3-phenylpropanoate (CID 160983142) is acetic acid;methyl (2R)-2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for acetic acid;methyl (2R)-2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for acetic acid;methyl (2R)-2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]-3-phenylpropanoate is CC(=O)O.[H]/N=C(\N)N1CCC[C@@H](CNC(=O)C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N[C@H](Cc2ccccc2)C(=O)OC)C1.
What is the InChIKey of acetic acid;methyl (2R)-2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]-3-phenylpropanoate?
The InChIKey is SZTVHFZACZEKSK-GEWISZGXSA-N. The full InChI is InChI=1S/C31H38N6O6S.C2H4O2/c1-43-30(40)27(16-21-8-3-2-4-9-21)35-29(39)26(18-28(38)34-19-22-10-7-15-37(20-22)31(32)33)36-44(41,42)25-14-13-23-11-5-6-12-24(23)17-25;1-2(3)4/h2-6,8-9,11-14,17,22,26-27,36H,7,10,15-16,18-20H2,1H3,(H3,32,33)(H,34,38)(H,35,39);1H3,(H,3,4)/t22-,26-,27+;/m0./s1.
What are the key properties of acetic acid;methyl (2R)-2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]-3-phenylpropanoate?
acetic acid;methyl (2R)-2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]-3-phenylpropanoate has a molecular weight of 682.80 g/mol, XLogP of 1.59, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;methyl (2R)-2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 160983142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).