benzyl N-[(5S)-5-amino-6-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-naphthalen-2-ylsulfonyl-6-oxohexyl]-N-(4-methylphenyl)sulfonylcarbamate

C42H51N7O9S2 — CID 22846206

IUPACbenzyl N-[(5S)-5-amino-6-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-naphthalen-2-ylsulfonyl-6-oxohexyl]-N-(4-methylphenyl)sulfonylcarbamate
SMILESCc1ccc(S(=O)(=O)N(CCCC[C@@](N)(C(=O)N2CCC[C@H]2C(=O)N[C@H](C=O)CCCN=C(N)N)S(=O)(=O)c2ccc3ccccc3c2)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C42H51N7O9S2/c1-30-17-20-35(21-18-30)60(56,57)49(41(53)58-29-31-11-3-2-4-12-31)26-8-7-23-42(45,59(54,55)36-22-19-32-13-5-6-14-33(32)27-36)39(52)48-25-10-16-37(48)38(51)47-34(28-50)15-9-24-46-40(43)44/h2-6,11-14,17-22,27-28,34,37H,7-10,15-16,23-26,29,45H2,1H3,(H,47,51)(H4,43,44,46)/t34-,37-,42-/m0/s1
InChIKeyHUUUDGXYWKKSDT-LKYDRFQPSA-N
MW862.04 g/mol
LogP3.50
Rot. Bonds19

About benzyl N-[(5S)-5-amino-6-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-naphthalen-2-ylsulfonyl-6-oxohexyl]-N-(4-methylphenyl)sulfonylcarbamate

benzyl N-[(5S)-5-amino-6-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-naphthalen-2-ylsulfonyl-6-oxohexyl]-N-(4-methylphenyl)sulfonylcarbamate (PubChem CID 22846206) has the molecular formula C42H51N7O9S2 and a molecular weight of 862.04 g/mol. Its IUPAC name is benzyl N-[(5S)-5-amino-6-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-naphthalen-2-ylsulfonyl-6-oxohexyl]-N-(4-methylphenyl)sulfonylcarbamate.

Molecular Properties

Compound Namebenzyl N-[(5S)-5-amino-6-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-naphthalen-2-ylsulfonyl-6-oxohexyl]-N-(4-methylphenyl)sulfonylcarbamate
PubChem CID22846206
Molecular FormulaC42H51N7O9S2
Molecular Weight862.04 g/mol
Exact Mass861.32
IUPAC Namebenzyl N-[(5S)-5-amino-6-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-naphthalen-2-ylsulfonyl-6-oxohexyl]-N-(4-methylphenyl)sulfonylcarbamate
SMILESCc1ccc(S(=O)(=O)N(CCCC[C@@](N)(C(=O)N2CCC[C@H]2C(=O)N[C@H](C=O)CCCN=C(N)N)S(=O)(=O)c2ccc3ccccc3c2)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C42H51N7O9S2/c1-30-17-20-35(21-18-30)60(56,57)49(41(53)58-29-31-11-3-2-4-12-31)26-8-7-23-42(45,59(54,55)36-22-19-32-13-5-6-14-33(32)27-36)39(52)48-25-10-16-37(48)38(51)47-34(28-50)15-9-24-46-40(43)44/h2-6,11-14,17-22,27-28,34,37H,7-10,15-16,23-26,29,45H2,1H3,(H,47,51)(H4,43,44,46)/t34-,37-,42-/m0/s1
InChIKeyHUUUDGXYWKKSDT-LKYDRFQPSA-N
XLogP3.50
TPSA254.72 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.04
LogP ≤ 53.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;sulfuric acid
CID 22823898
(2S)-1-[(2R)-2-amino-6-(naphthalen-2-ylsulfonylamino)hexanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;sulfuric acid
CID 22846214
tert-butyl N-[(1R)-2-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-naphthalen-2-yl-2-oxoethyl]carbamate
CID 10459896
tert-butyl N-[(2R)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 6917805
(2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-[(2,5-dimethoxyphenyl)sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide;hydrochloride
CID 22854916
(2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide;hydrochloride
CID 22854920
(2S)-1-(2-benzylazetidine-2-carbonyl)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 163772219
(2S)-1-(2-aminopropanoyl)-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 174419884
(2S)-N-[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-1-[(2R)-3-phenyl-2-[(2-sulfanylacetyl)amino]propanoyl]pyrrolidine-2-carboxamide
CID 5288787
(4R)-4-[(3-carbamimidoylphenyl)methyl]-5-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-(methoxycarbonylamino)-5-oxopentanoic acid
CID 10144713
5-(diaminomethylideneamino)-2-[[1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 18378030
(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 118718645

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(5S)-5-amino-6-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-naphthalen-2-ylsulfonyl-6-oxohexyl]-N-(4-methylphenyl)sulfonylcarbamate?
The IUPAC name of benzyl N-[(5S)-5-amino-6-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-naphthalen-2-ylsulfonyl-6-oxohexyl]-N-(4-methylphenyl)sulfonylcarbamate (CID 22846206) is benzyl N-[(5S)-5-amino-6-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-naphthalen-2-ylsulfonyl-6-oxohexyl]-N-(4-methylphenyl)sulfonylcarbamate.
What is the SMILES notation for benzyl N-[(5S)-5-amino-6-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-naphthalen-2-ylsulfonyl-6-oxohexyl]-N-(4-methylphenyl)sulfonylcarbamate?
The canonical SMILES for benzyl N-[(5S)-5-amino-6-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-naphthalen-2-ylsulfonyl-6-oxohexyl]-N-(4-methylphenyl)sulfonylcarbamate is Cc1ccc(S(=O)(=O)N(CCCC[C@@](N)(C(=O)N2CCC[C@H]2C(=O)N[C@H](C=O)CCCN=C(N)N)S(=O)(=O)c2ccc3ccccc3c2)C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-[(5S)-5-amino-6-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-naphthalen-2-ylsulfonyl-6-oxohexyl]-N-(4-methylphenyl)sulfonylcarbamate?
The InChIKey is HUUUDGXYWKKSDT-LKYDRFQPSA-N. The full InChI is InChI=1S/C42H51N7O9S2/c1-30-17-20-35(21-18-30)60(56,57)49(41(53)58-29-31-11-3-2-4-12-31)26-8-7-23-42(45,59(54,55)36-22-19-32-13-5-6-14-33(32)27-36)39(52)48-25-10-16-37(48)38(51)47-34(28-50)15-9-24-46-40(43)44/h2-6,11-14,17-22,27-28,34,37H,7-10,15-16,23-26,29,45H2,1H3,(H,47,51)(H4,43,44,46)/t34-,37-,42-/m0/s1.
What are the key properties of benzyl N-[(5S)-5-amino-6-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-naphthalen-2-ylsulfonyl-6-oxohexyl]-N-(4-methylphenyl)sulfonylcarbamate?
benzyl N-[(5S)-5-amino-6-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-naphthalen-2-ylsulfonyl-6-oxohexyl]-N-(4-methylphenyl)sulfonylcarbamate has a molecular weight of 862.04 g/mol, XLogP of 3.50, 19 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(5S)-5-amino-6-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-naphthalen-2-ylsulfonyl-6-oxohexyl]-N-(4-methylphenyl)sulfonylcarbamate is sourced from PubChem (CID 22846206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).