benzyl N-carbamimidoyl-N-[(4S)-4-[[(2S)-1-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentyl]carbamate

C33H41N7O7S — CID 54416540

IUPACbenzyl N-carbamimidoyl-N-[(4S)-4-[[(2S)-1-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentyl]carbamate
SMILES[H]/N=C(\N)N(CCC[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)CNS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)OCc1ccccc1
InChIInChI=1S/C33H41N7O7S/c1-38(2)27-15-6-14-26-25(27)13-7-17-29(26)48(45,46)36-20-30(42)39-18-9-16-28(39)31(43)37-24(21-41)12-8-19-40(32(34)35)33(44)47-22-23-10-4-3-5-11-23/h3-7,10-11,13-15,17,21,24,28,36H,8-9,12,16,18-20,22H2,1-2H3,(H3,34,35)(H,37,43)/t24-,28-/m0/s1
InChIKeyVXVVKWLTVSHZRO-CUBQBAPOSA-N
MW679.80 g/mol
LogP2.17
Rot. Bonds14

About benzyl N-carbamimidoyl-N-[(4S)-4-[[(2S)-1-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentyl]carbamate

benzyl N-carbamimidoyl-N-[(4S)-4-[[(2S)-1-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentyl]carbamate (PubChem CID 54416540) has the molecular formula C33H41N7O7S and a molecular weight of 679.80 g/mol. Its IUPAC name is benzyl N-carbamimidoyl-N-[(4S)-4-[[(2S)-1-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentyl]carbamate.

Molecular Properties

Compound Namebenzyl N-carbamimidoyl-N-[(4S)-4-[[(2S)-1-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentyl]carbamate
PubChem CID54416540
Molecular FormulaC33H41N7O7S
Molecular Weight679.80 g/mol
Exact Mass679.28
IUPAC Namebenzyl N-carbamimidoyl-N-[(4S)-4-[[(2S)-1-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentyl]carbamate
SMILES[H]/N=C(\N)N(CCC[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)CNS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)OCc1ccccc1
InChIInChI=1S/C33H41N7O7S/c1-38(2)27-15-6-14-26-25(27)13-7-17-29(26)48(45,46)36-20-30(42)39-18-9-16-28(39)31(43)37-24(21-41)12-8-19-40(32(34)35)33(44)47-22-23-10-4-3-5-11-23/h3-7,10-11,13-15,17,21,24,28,36H,8-9,12,16,18-20,22H2,1-2H3,(H3,34,35)(H,37,43)/t24-,28-/m0/s1
InChIKeyVXVVKWLTVSHZRO-CUBQBAPOSA-N
XLogP2.17
TPSA195.30 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500679.80
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]pyrrolidine-2-carboxamide
CID 18658380
(2S)-N-[(3S)-1-chloro-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-1-[(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 11456681
2-[[2-[[1-[2-[[2-[[6-amino-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid
CID 23170201
(2S)-2-amino-5-[[N'-[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]carbamimidoyl]-phenylmethoxycarbonylamino]pentanoic acid
CID 70048513
methyl (2S)-6-[4-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]triazol-1-yl]-2-(phenylmethoxycarbonylamino)hexanoate
CID 46220911
(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;sulfuric acid
CID 22823898
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
benzyl N-[2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]acetyl]-N-(2-oxoethyl)carbamate
CID 173345337
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
(2S)-2-[[(2R)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 129395985
benzyl 2-[[1-[(2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]propanoate
CID 143363383
(2R)-1-butanoyl-N-[(2S)-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide
CID 94033051

Frequently Asked Questions

What is the IUPAC name of benzyl N-carbamimidoyl-N-[(4S)-4-[[(2S)-1-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentyl]carbamate?
The IUPAC name of benzyl N-carbamimidoyl-N-[(4S)-4-[[(2S)-1-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentyl]carbamate (CID 54416540) is benzyl N-carbamimidoyl-N-[(4S)-4-[[(2S)-1-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentyl]carbamate.
What is the SMILES notation for benzyl N-carbamimidoyl-N-[(4S)-4-[[(2S)-1-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentyl]carbamate?
The canonical SMILES for benzyl N-carbamimidoyl-N-[(4S)-4-[[(2S)-1-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentyl]carbamate is [H]/N=C(\N)N(CCC[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)CNS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-carbamimidoyl-N-[(4S)-4-[[(2S)-1-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentyl]carbamate?
The InChIKey is VXVVKWLTVSHZRO-CUBQBAPOSA-N. The full InChI is InChI=1S/C33H41N7O7S/c1-38(2)27-15-6-14-26-25(27)13-7-17-29(26)48(45,46)36-20-30(42)39-18-9-16-28(39)31(43)37-24(21-41)12-8-19-40(32(34)35)33(44)47-22-23-10-4-3-5-11-23/h3-7,10-11,13-15,17,21,24,28,36H,8-9,12,16,18-20,22H2,1-2H3,(H3,34,35)(H,37,43)/t24-,28-/m0/s1.
What are the key properties of benzyl N-carbamimidoyl-N-[(4S)-4-[[(2S)-1-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentyl]carbamate?
benzyl N-carbamimidoyl-N-[(4S)-4-[[(2S)-1-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentyl]carbamate has a molecular weight of 679.80 g/mol, XLogP of 2.17, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-carbamimidoyl-N-[(4S)-4-[[(2S)-1-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentyl]carbamate is sourced from PubChem (CID 54416540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).