(2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-phenylpropanamide

C34H38FN7O5S2 — CID 10963578

IUPAC(2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-phenylpropanamide
SMILESNC(N)=NCCC[C@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIInChI=1S/C34H38FN7O5S2/c35-26-15-13-24(14-16-26)20-28(31(44)40-27(12-7-17-39-34(36)37)30(43)33-38-18-19-48-33)41-32(45)29(21-23-8-3-1-4-9-23)42-49(46,47)22-25-10-5-2-6-11-25/h1-6,8-11,13-16,18-19,27-29,42H,7,12,17,20-22H2,(H,40,44)(H,41,45)(H4,36,37,39)/t27-,28-,29+/m0/s1
InChIKeyBSKSZQZZQLVIPF-YTCPBCGMSA-N
MW707.85 g/mol
LogP2.46
Rot. Bonds18

About (2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-phenylpropanamide

(2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-phenylpropanamide (PubChem CID 10963578) has the molecular formula C34H38FN7O5S2 and a molecular weight of 707.85 g/mol. Its IUPAC name is (2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-phenylpropanamide
PubChem CID10963578
Molecular FormulaC34H38FN7O5S2
Molecular Weight707.85 g/mol
Exact Mass707.24
IUPAC Name(2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-phenylpropanamide
SMILESNC(N)=NCCC[C@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIInChI=1S/C34H38FN7O5S2/c35-26-15-13-24(14-16-26)20-28(31(44)40-27(12-7-17-39-34(36)37)30(43)33-38-18-19-48-33)41-32(45)29(21-23-8-3-1-4-9-23)42-49(46,47)22-25-10-5-2-6-11-25/h1-6,8-11,13-16,18-19,27-29,42H,7,12,17,20-22H2,(H,40,44)(H,41,45)(H4,36,37,39)/t27-,28-,29+/m0/s1
InChIKeyBSKSZQZZQLVIPF-YTCPBCGMSA-N
XLogP2.46
TPSA198.73 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500707.85
LogP ≤ 52.46
H-Bond Donors ≤ 55
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-[[(2R)-2-(benzylsulfonylamino)-3-phenylpropanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-6-(dimethylamino)hexanamide
CID 10865386
benzyl N-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 175670496
(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-6-amino-N-[(2S)-1-[[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide
CID 155450786
(2R)-N-[(2S)-1-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-(3-phenylphenyl)propan-2-yl]-2-(benzylsulfonylamino)-3-phenylpropanamide
CID 11018523
(2R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[(4-fluorophenyl)sulfonylamino]pentanamide
CID 10277363
N-[2-[[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-[1-(4-fluorophenyl)ethylcarbamoylamino]-3-pyridin-3-ylpropanamide
CID 142970546
(2R)-5-(diaminomethylideneamino)-2-[[(2R)-3-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]pentanoic acid
CID 124527713
2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 5057429
(2S)-2-[[2-[[(2R)-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 10437320
(2R)-N-[(2S)-1-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-2-(benzylsulfonylamino)-3-phenylpropanamide
CID 11029452
(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 14513775
(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 10205893

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-phenylpropanamide?
The IUPAC name of (2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-phenylpropanamide (CID 10963578) is (2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-phenylpropanamide?
The canonical SMILES for (2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-phenylpropanamide is NC(N)=NCCC[C@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1.
What is the InChIKey of (2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-phenylpropanamide?
The InChIKey is BSKSZQZZQLVIPF-YTCPBCGMSA-N. The full InChI is InChI=1S/C34H38FN7O5S2/c35-26-15-13-24(14-16-26)20-28(31(44)40-27(12-7-17-39-34(36)37)30(43)33-38-18-19-48-33)41-32(45)29(21-23-8-3-1-4-9-23)42-49(46,47)22-25-10-5-2-6-11-25/h1-6,8-11,13-16,18-19,27-29,42H,7,12,17,20-22H2,(H,40,44)(H,41,45)(H4,36,37,39)/t27-,28-,29+/m0/s1.
What are the key properties of (2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-phenylpropanamide?
(2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-phenylpropanamide has a molecular weight of 707.85 g/mol, XLogP of 2.46, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 10963578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).