N-[2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]acetyl]-4-carbamimidoylbenzamide

C20H23N5O6S — CID 67302403

IUPACN-[2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]acetyl]-4-carbamimidoylbenzamide
SMILES[H]/N=C(\N)c1ccc(C(=O)NC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C20H23N5O6S/c21-18(22)14-6-8-15(9-7-14)19(28)24-17(27)10-23-20(29)16(11-26)25-32(30,31)12-13-4-2-1-3-5-13/h1-9,16,25-26H,10-12H2,(H3,21,22)(H,23,29)(H,24,27,28)/t16-/m1/s1
InChIKeyVRXIOMDXKXCSPV-MRXNPFEDSA-N
MW461.50 g/mol
LogP-1.18
Rot. Bonds10

About N-[2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]acetyl]-4-carbamimidoylbenzamide

N-[2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]acetyl]-4-carbamimidoylbenzamide (PubChem CID 67302403) has the molecular formula C20H23N5O6S and a molecular weight of 461.50 g/mol. Its IUPAC name is N-[2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]acetyl]-4-carbamimidoylbenzamide.

Molecular Properties

Compound NameN-[2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]acetyl]-4-carbamimidoylbenzamide
PubChem CID67302403
Molecular FormulaC20H23N5O6S
Molecular Weight461.50 g/mol
Exact Mass461.14
IUPAC NameN-[2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]acetyl]-4-carbamimidoylbenzamide
SMILES[H]/N=C(\N)c1ccc(C(=O)NC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C20H23N5O6S/c21-18(22)14-6-8-15(9-7-14)19(28)24-17(27)10-23-20(29)16(11-26)25-32(30,31)12-13-4-2-1-3-5-13/h1-9,16,25-26H,10-12H2,(H3,21,22)(H,23,29)(H,24,27,28)/t16-/m1/s1
InChIKeyVRXIOMDXKXCSPV-MRXNPFEDSA-N
XLogP-1.18
TPSA191.54 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.50
LogP ≤ 5-1.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(benzylsulfonylamino)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-hydroxypropanamide
CID 21145397
N-[(2S)-2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]-4-carbamimidoylbenzamide
CID 66752758
2-[[2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]-4-phenylbutanamide
CID 72946951
2-[4-[[(2R)-1-[[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-oxo-4-phenylbutan-2-yl]sulfamoylmethyl]phenyl]acetic acid
CID 58834153
(2R)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-2-[(1-hydroxypyridin-1-ium-4-yl)methylsulfonylamino]-4-phenylbutanamide
CID 58834149
[[2-[[2-[[(2S)-2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]acetyl]carbamoyl]-4-hydroxyphenyl]-(diaminomethylideneamino)methyl] hydrogen sulfate
CID 87494258
2-(benzylsulfonylamino)-N-[1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]-5-phenylpentanamide
CID 24953669
(2R)-2-(benzylsulfonylamino)-N-[(2R)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-pyridin-4-ylbutan-2-yl]-4-phenylbutanamide
CID 24995153
1-[2-(benzylsulfonylamino)-3-hydroxypropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 21131935
3-(benzylsulfonylamino)-N-(4-carbamimidoylphenyl)-3-phenylpropanamide
CID 20976650
3-[[(2R)-2-(benzylsulfonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[(4-carbamimidoylphenyl)methylamino]-4-oxobutanoic acid
CID 11249961
(2S)-2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxybutanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]-4-methylpentanamide;molecular hydrogen
CID 158014415

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]acetyl]-4-carbamimidoylbenzamide?
The IUPAC name of N-[2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]acetyl]-4-carbamimidoylbenzamide (CID 67302403) is N-[2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]acetyl]-4-carbamimidoylbenzamide.
What is the SMILES notation for N-[2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]acetyl]-4-carbamimidoylbenzamide?
The canonical SMILES for N-[2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]acetyl]-4-carbamimidoylbenzamide is [H]/N=C(\N)c1ccc(C(=O)NC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccccc2)cc1.
What is the InChIKey of N-[2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]acetyl]-4-carbamimidoylbenzamide?
The InChIKey is VRXIOMDXKXCSPV-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H23N5O6S/c21-18(22)14-6-8-15(9-7-14)19(28)24-17(27)10-23-20(29)16(11-26)25-32(30,31)12-13-4-2-1-3-5-13/h1-9,16,25-26H,10-12H2,(H3,21,22)(H,23,29)(H,24,27,28)/t16-/m1/s1.
What are the key properties of N-[2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]acetyl]-4-carbamimidoylbenzamide?
N-[2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]acetyl]-4-carbamimidoylbenzamide has a molecular weight of 461.50 g/mol, XLogP of -1.18, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]acetyl]-4-carbamimidoylbenzamide is sourced from PubChem (CID 67302403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).