benzyl N-[N'-[(4S)-4-amino-5-sulfamoylpentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate

C22H29N5O6S — CID 10577049

IUPACbenzyl N-[N'-[(4S)-4-amino-5-sulfamoylpentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
SMILESN[C@@H](CCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)CS(N)(=O)=O
InChIInChI=1S/C22H29N5O6S/c23-19(16-34(24,30)31)12-7-13-25-20(26-21(28)32-14-17-8-3-1-4-9-17)27-22(29)33-15-18-10-5-2-6-11-18/h1-6,8-11,19H,7,12-16,23H2,(H2,24,30,31)(H2,25,26,27,28,29)/t19-/m0/s1
InChIKeyTXZNBUUIXSVJHM-IBGZPJMESA-N
MW491.57 g/mol
LogP1.59
Rot. Bonds10

About benzyl N-[N'-[(4S)-4-amino-5-sulfamoylpentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate

benzyl N-[N'-[(4S)-4-amino-5-sulfamoylpentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate (PubChem CID 10577049) has the molecular formula C22H29N5O6S and a molecular weight of 491.57 g/mol. Its IUPAC name is benzyl N-[N'-[(4S)-4-amino-5-sulfamoylpentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[N'-[(4S)-4-amino-5-sulfamoylpentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
PubChem CID10577049
Molecular FormulaC22H29N5O6S
Molecular Weight491.57 g/mol
Exact Mass491.18
IUPAC Namebenzyl N-[N'-[(4S)-4-amino-5-sulfamoylpentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
SMILESN[C@@H](CCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)CS(N)(=O)=O
InChIInChI=1S/C22H29N5O6S/c23-19(16-34(24,30)31)12-7-13-25-20(26-21(28)32-14-17-8-3-1-4-9-17)27-22(29)33-15-18-10-5-2-6-11-18/h1-6,8-11,19H,7,12-16,23H2,(H2,24,30,31)(H2,25,26,27,28,29)/t19-/m0/s1
InChIKeyTXZNBUUIXSVJHM-IBGZPJMESA-N
XLogP1.59
TPSA175.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-5-[bis(phenylmethoxycarbonylamino)methylideneamino]pentanoic acid
CID 11080721
benzyl N-[N'-(2-aminoethyl)-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
CID 70952409
3-[bis(phenylmethoxycarbonylamino)methylideneamino]propanoic acid
CID 15229480
benzyl N-[N'-[(4R)-5-amino-4-[[(1R)-1-(4-hydroxyphenyl)ethyl]amino]-5-oxopentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
CID 70140048
benzyl N-[(2R,5S)-9-[bis(phenylmethoxycarbonylamino)methylideneamino]-1-chloro-2-methyl-4-oxo-1-phenylnonan-5-yl]carbamate
CID 146776360
benzyl N-[(2S)-5-[bis(phenylmethoxycarbonylamino)methylideneamino]-1-(3,4-dimethylanilino)-1-oxopentan-2-yl]carbamate
CID 124587115
benzyl N-[N'-[(4S)-4-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
CID 11136225
benzyl N-[N'-[(4S)-6-chloro-4-[3-(4-hydroxyphenyl)propanoylamino]-5-oxohexyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
CID 11700106
benzyl N-[N'-[3-[(2R,3S)-1-acetyl-2-(benzenesulfonyl)-4-oxoazetidin-3-yl]propyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
CID 54102438
[8-[[(2S)-4-[bis(phenylmethoxycarbonylamino)methylideneamino]-1-[6-(2-hexyldecanoyloxy)hexylamino]-1-oxobutan-2-yl]amino]-8-oxooctyl] 2-hexyldecanoate
CID 178056654
benzyl N-[N'-(3-aminopropyl)carbamimidoyl]carbamate
CID 15308290
(3S)-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]azetidine-2-carboxylic acid;methanol
CID 143306536

Frequently Asked Questions

What is the IUPAC name of benzyl N-[N'-[(4S)-4-amino-5-sulfamoylpentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate?
The IUPAC name of benzyl N-[N'-[(4S)-4-amino-5-sulfamoylpentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate (CID 10577049) is benzyl N-[N'-[(4S)-4-amino-5-sulfamoylpentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate.
What is the SMILES notation for benzyl N-[N'-[(4S)-4-amino-5-sulfamoylpentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate?
The canonical SMILES for benzyl N-[N'-[(4S)-4-amino-5-sulfamoylpentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate is N[C@@H](CCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)CS(N)(=O)=O.
What is the InChIKey of benzyl N-[N'-[(4S)-4-amino-5-sulfamoylpentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate?
The InChIKey is TXZNBUUIXSVJHM-IBGZPJMESA-N. The full InChI is InChI=1S/C22H29N5O6S/c23-19(16-34(24,30)31)12-7-13-25-20(26-21(28)32-14-17-8-3-1-4-9-17)27-22(29)33-15-18-10-5-2-6-11-18/h1-6,8-11,19H,7,12-16,23H2,(H2,24,30,31)(H2,25,26,27,28,29)/t19-/m0/s1.
What are the key properties of benzyl N-[N'-[(4S)-4-amino-5-sulfamoylpentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate?
benzyl N-[N'-[(4S)-4-amino-5-sulfamoylpentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate has a molecular weight of 491.57 g/mol, XLogP of 1.59, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[N'-[(4S)-4-amino-5-sulfamoylpentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate is sourced from PubChem (CID 10577049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).