benzyl (4S)-5-[[4-[(acetyloxyamino)-aminomethyl]phenyl]methylamino]-4-[[(2R)-2-(benzylsulfonylamino)-4-phenylbutanoyl]amino]-5-oxopentanoate

C39H45N5O8S — CID 88899331

IUPACbenzyl (4S)-5-[[4-[(acetyloxyamino)-aminomethyl]phenyl]methylamino]-4-[[(2R)-2-(benzylsulfonylamino)-4-phenylbutanoyl]amino]-5-oxopentanoate
SMILESCC(=O)ONC(N)c1ccc(CNC(=O)[C@H](CCC(=O)OCc2ccccc2)NC(=O)[C@@H](CCc2ccccc2)NS(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C39H45N5O8S/c1-28(45)52-43-37(40)33-20-17-30(18-21-33)25-41-38(47)34(23-24-36(46)51-26-31-13-7-3-8-14-31)42-39(48)35(22-19-29-11-5-2-6-12-29)44-53(49,50)27-32-15-9-4-10-16-32/h2-18,20-21,34-35,37,43-44H,19,22-27,40H2,1H3,(H,41,47)(H,42,48)/t34-,35+,37?/m0/s1
InChIKeyNLUWLLMEZFYDAY-MQANMCDVSA-N
MW743.88 g/mol
LogP3.46
Rot. Bonds20

About benzyl (4S)-5-[[4-[(acetyloxyamino)-aminomethyl]phenyl]methylamino]-4-[[(2R)-2-(benzylsulfonylamino)-4-phenylbutanoyl]amino]-5-oxopentanoate

benzyl (4S)-5-[[4-[(acetyloxyamino)-aminomethyl]phenyl]methylamino]-4-[[(2R)-2-(benzylsulfonylamino)-4-phenylbutanoyl]amino]-5-oxopentanoate (PubChem CID 88899331) has the molecular formula C39H45N5O8S and a molecular weight of 743.88 g/mol. Its IUPAC name is benzyl (4S)-5-[[4-[(acetyloxyamino)-aminomethyl]phenyl]methylamino]-4-[[(2R)-2-(benzylsulfonylamino)-4-phenylbutanoyl]amino]-5-oxopentanoate.

Molecular Properties

Compound Namebenzyl (4S)-5-[[4-[(acetyloxyamino)-aminomethyl]phenyl]methylamino]-4-[[(2R)-2-(benzylsulfonylamino)-4-phenylbutanoyl]amino]-5-oxopentanoate
PubChem CID88899331
Molecular FormulaC39H45N5O8S
Molecular Weight743.88 g/mol
Exact Mass743.30
IUPAC Namebenzyl (4S)-5-[[4-[(acetyloxyamino)-aminomethyl]phenyl]methylamino]-4-[[(2R)-2-(benzylsulfonylamino)-4-phenylbutanoyl]amino]-5-oxopentanoate
SMILESCC(=O)ONC(N)c1ccc(CNC(=O)[C@H](CCC(=O)OCc2ccccc2)NC(=O)[C@@H](CCc2ccccc2)NS(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C39H45N5O8S/c1-28(45)52-43-37(40)33-20-17-30(18-21-33)25-41-38(47)34(23-24-36(46)51-26-31-13-7-3-8-14-31)42-39(48)35(22-19-29-11-5-2-6-12-29)44-53(49,50)27-32-15-9-4-10-16-32/h2-18,20-21,34-35,37,43-44H,19,22-27,40H2,1H3,(H,41,47)(H,42,48)/t34-,35+,37?/m0/s1
InChIKeyNLUWLLMEZFYDAY-MQANMCDVSA-N
XLogP3.46
TPSA195.02 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500743.88
LogP ≤ 53.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(benzylsulfonylamino)-N-[1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]-5-phenylpentanamide
CID 24953669
2-[[2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]-4-phenylbutanamide
CID 72946951
(2R)-2-(benzylsulfonylamino)-N-[(2R)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-pyridin-4-ylbutan-2-yl]-4-phenylbutanamide
CID 24995153
N-benzhydryl-2-(benzylsulfonylamino)-4-phenylbutanamide
CID 10391222
(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
CID 131739350
tert-butyl (4S)-5-[(4-carbamimidoylphenyl)methylamino]-4-[[(2R)-4-(4-hydroxyphenyl)-2-[(4-nitrophenyl)methylsulfonylamino]butanoyl]amino]-5-oxopentanoate
CID 11251093
tert-butyl (4R)-5-[(4-carbamimidoylphenyl)methylamino]-4-[[(2R)-4-(4-hydroxyphenyl)-2-[(4-nitrophenyl)methylsulfonylamino]butanoyl]amino]-5-oxopentanoate
CID 143015803
(4S)-5-[(4-carbamimidoylphenyl)methylamino]-4-[[(2R)-2-[(3-nitrophenyl)methylsulfonylamino]-4-phenylbutanoyl]amino]-5-oxopentanoic acid
CID 11479217
tert-butyl N-[(5R)-5-(benzylsulfonylamino)-6-[[(2R)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-pyridin-4-ylbutan-2-yl]amino]-6-oxohexyl]carbamate
CID 24995156
[(2S)-1-[[(2S)-1-[(4-methoxyphenyl)methylamino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-1-oxo-3-[4-[(2-oxo-2-phenylmethoxyacetyl)amino]phenyl]propan-2-yl]azanium chloride
CID 10700031
(2S)-2-[[(2R,3R)-2-(benzylsulfonylamino)-3-methylpentanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]pentanediamide
CID 24851685
benzyl (4S)-5-[[4-[(Z)-N'-acetyloxycarbamimidoyl]phenyl]methylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 88882645

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-5-[[4-[(acetyloxyamino)-aminomethyl]phenyl]methylamino]-4-[[(2R)-2-(benzylsulfonylamino)-4-phenylbutanoyl]amino]-5-oxopentanoate?
The IUPAC name of benzyl (4S)-5-[[4-[(acetyloxyamino)-aminomethyl]phenyl]methylamino]-4-[[(2R)-2-(benzylsulfonylamino)-4-phenylbutanoyl]amino]-5-oxopentanoate (CID 88899331) is benzyl (4S)-5-[[4-[(acetyloxyamino)-aminomethyl]phenyl]methylamino]-4-[[(2R)-2-(benzylsulfonylamino)-4-phenylbutanoyl]amino]-5-oxopentanoate.
What is the SMILES notation for benzyl (4S)-5-[[4-[(acetyloxyamino)-aminomethyl]phenyl]methylamino]-4-[[(2R)-2-(benzylsulfonylamino)-4-phenylbutanoyl]amino]-5-oxopentanoate?
The canonical SMILES for benzyl (4S)-5-[[4-[(acetyloxyamino)-aminomethyl]phenyl]methylamino]-4-[[(2R)-2-(benzylsulfonylamino)-4-phenylbutanoyl]amino]-5-oxopentanoate is CC(=O)ONC(N)c1ccc(CNC(=O)[C@H](CCC(=O)OCc2ccccc2)NC(=O)[C@@H](CCc2ccccc2)NS(=O)(=O)Cc2ccccc2)cc1.
What is the InChIKey of benzyl (4S)-5-[[4-[(acetyloxyamino)-aminomethyl]phenyl]methylamino]-4-[[(2R)-2-(benzylsulfonylamino)-4-phenylbutanoyl]amino]-5-oxopentanoate?
The InChIKey is NLUWLLMEZFYDAY-MQANMCDVSA-N. The full InChI is InChI=1S/C39H45N5O8S/c1-28(45)52-43-37(40)33-20-17-30(18-21-33)25-41-38(47)34(23-24-36(46)51-26-31-13-7-3-8-14-31)42-39(48)35(22-19-29-11-5-2-6-12-29)44-53(49,50)27-32-15-9-4-10-16-32/h2-18,20-21,34-35,37,43-44H,19,22-27,40H2,1H3,(H,41,47)(H,42,48)/t34-,35+,37?/m0/s1.
What are the key properties of benzyl (4S)-5-[[4-[(acetyloxyamino)-aminomethyl]phenyl]methylamino]-4-[[(2R)-2-(benzylsulfonylamino)-4-phenylbutanoyl]amino]-5-oxopentanoate?
benzyl (4S)-5-[[4-[(acetyloxyamino)-aminomethyl]phenyl]methylamino]-4-[[(2R)-2-(benzylsulfonylamino)-4-phenylbutanoyl]amino]-5-oxopentanoate has a molecular weight of 743.88 g/mol, XLogP of 3.46, 20 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-5-[[4-[(acetyloxyamino)-aminomethyl]phenyl]methylamino]-4-[[(2R)-2-(benzylsulfonylamino)-4-phenylbutanoyl]amino]-5-oxopentanoate is sourced from PubChem (CID 88899331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).