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

C21H25N5O7S — CID 66752758

IUPACN-[(2S)-2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]-4-carbamimidoylbenzamide
SMILES[H]/N=C(\N)c1ccc(C(=O)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C21H25N5O7S/c22-18(23)14-6-8-15(9-7-14)19(29)25-20(30)16(10-27)24-21(31)17(11-28)26-34(32,33)12-13-4-2-1-3-5-13/h1-9,16-17,26-28H,10-12H2,(H3,22,23)(H,24,31)(H,25,29,30)/t16-,17+/m0/s1
InChIKeyWNKKIGIJTAFFTB-DLBZAZTESA-N
MW491.53 g/mol
LogP-1.82
Rot. Bonds11

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

N-[(2S)-2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]-4-carbamimidoylbenzamide (PubChem CID 66752758) has the molecular formula C21H25N5O7S and a molecular weight of 491.53 g/mol. Its IUPAC name is N-[(2S)-2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]-4-carbamimidoylbenzamide.

Molecular Properties

Compound NameN-[(2S)-2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]-4-carbamimidoylbenzamide
PubChem CID66752758
Molecular FormulaC21H25N5O7S
Molecular Weight491.53 g/mol
Exact Mass491.15
IUPAC NameN-[(2S)-2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]-4-carbamimidoylbenzamide
SMILES[H]/N=C(\N)c1ccc(C(=O)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C21H25N5O7S/c22-18(23)14-6-8-15(9-7-14)19(29)25-20(30)16(10-27)24-21(31)17(11-28)26-34(32,33)12-13-4-2-1-3-5-13/h1-9,16-17,26-28H,10-12H2,(H3,22,23)(H,24,31)(H,25,29,30)/t16-,17+/m0/s1
InChIKeyWNKKIGIJTAFFTB-DLBZAZTESA-N
XLogP-1.82
TPSA211.77 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.53
LogP ≤ 5-1.82
H-Bond Donors ≤ 57
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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Related Compounds

N-[2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]acetyl]-4-carbamimidoylbenzamide
CID 67302403
2-[[2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]-4-phenylbutanamide
CID 72946951
2-(benzylsulfonylamino)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-hydroxypropanamide
CID 21145397
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
3-[[(2R)-2-(benzylsulfonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[(4-carbamimidoylphenyl)methylamino]-4-oxobutanoic acid
CID 11249961
4-carbamimidoyl-N-(1-oxo-1,3-diphenylpropan-2-yl)benzamide
CID 174325518
(2S)-2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxybutanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]-4-methylpentanamide;molecular hydrogen
CID 158014415
1-[2-(benzylsulfonylamino)-3-hydroxypropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 21131935
3-(benzylsulfonylamino)-N-(4-carbamimidoylphenyl)-3-phenylpropanamide
CID 20976650
2-[4-[[(2R)-1-[[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-oxo-4-phenylbutan-2-yl]sulfamoylmethyl]phenyl]acetic acid
CID 58834153
3-[3-(aminomethyl)phenyl]-2-[[2-(benzylsulfonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]propanamide
CID 24956173

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]-4-carbamimidoylbenzamide?
The IUPAC name of N-[(2S)-2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]-4-carbamimidoylbenzamide (CID 66752758) is N-[(2S)-2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]-4-carbamimidoylbenzamide.
What is the SMILES notation for N-[(2S)-2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]-4-carbamimidoylbenzamide?
The canonical SMILES for N-[(2S)-2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]-4-carbamimidoylbenzamide is [H]/N=C(\N)c1ccc(C(=O)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccccc2)cc1.
What is the InChIKey of N-[(2S)-2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]-4-carbamimidoylbenzamide?
The InChIKey is WNKKIGIJTAFFTB-DLBZAZTESA-N. The full InChI is InChI=1S/C21H25N5O7S/c22-18(23)14-6-8-15(9-7-14)19(29)25-20(30)16(10-27)24-21(31)17(11-28)26-34(32,33)12-13-4-2-1-3-5-13/h1-9,16-17,26-28H,10-12H2,(H3,22,23)(H,24,31)(H,25,29,30)/t16-,17+/m0/s1.
What are the key properties of N-[(2S)-2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]-4-carbamimidoylbenzamide?
N-[(2S)-2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]-4-carbamimidoylbenzamide has a molecular weight of 491.53 g/mol, XLogP of -1.82, 11 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]-4-carbamimidoylbenzamide is sourced from PubChem (CID 66752758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).