(2S)-2-benzyl-N-[2-[[3-chloro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methylamino]ethyl]-3-sulfanylpropanamide;pentanoic acid

C33H42ClN3O7S2 — CID 172734153

IUPAC(2S)-2-benzyl-N-[2-[[3-chloro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methylamino]ethyl]-3-sulfanylpropanamide;pentanoic acid
SMILESCCCCC(=O)O.C[C@H](O)C(=O)NS(=O)(=O)c1ccccc1-c1ccc(CNCCNC(=O)[C@@H](CS)Cc2ccccc2)cc1Cl
InChIInChI=1S/C28H32ClN3O5S2.C5H10O2/c1-19(33)27(34)32-39(36,37)26-10-6-5-9-24(26)23-12-11-21(16-25(23)29)17-30-13-14-31-28(35)22(18-38)15-20-7-3-2-4-8-20;1-2-3-4-5(6)7/h2-12,16,19,22,30,33,38H,13-15,17-18H2,1H3,(H,31,35)(H,32,34);2-4H2,1H3,(H,6,7)/t19-,22+;/m0./s1
InChIKeyIEVWJCPSOAYJEY-MGBOEYOKSA-N
MW692.30 g/mol
LogP4.45
Rot. Bonds16

About (2S)-2-benzyl-N-[2-[[3-chloro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methylamino]ethyl]-3-sulfanylpropanamide;pentanoic acid

(2S)-2-benzyl-N-[2-[[3-chloro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methylamino]ethyl]-3-sulfanylpropanamide;pentanoic acid (PubChem CID 172734153) has the molecular formula C33H42ClN3O7S2 and a molecular weight of 692.30 g/mol. Its IUPAC name is (2S)-2-benzyl-N-[2-[[3-chloro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methylamino]ethyl]-3-sulfanylpropanamide;pentanoic acid.

Molecular Properties

Compound Name(2S)-2-benzyl-N-[2-[[3-chloro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methylamino]ethyl]-3-sulfanylpropanamide;pentanoic acid
PubChem CID172734153
Molecular FormulaC33H42ClN3O7S2
Molecular Weight692.30 g/mol
Exact Mass691.22
IUPAC Name(2S)-2-benzyl-N-[2-[[3-chloro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methylamino]ethyl]-3-sulfanylpropanamide;pentanoic acid
SMILESCCCCC(=O)O.C[C@H](O)C(=O)NS(=O)(=O)c1ccccc1-c1ccc(CNCCNC(=O)[C@@H](CS)Cc2ccccc2)cc1Cl
InChIInChI=1S/C28H32ClN3O5S2.C5H10O2/c1-19(33)27(34)32-39(36,37)26-10-6-5-9-24(26)23-12-11-21(16-25(23)29)17-30-13-14-31-28(35)22(18-38)15-20-7-3-2-4-8-20;1-2-3-4-5(6)7/h2-12,16,19,22,30,33,38H,13-15,17-18H2,1H3,(H,31,35)(H,32,34);2-4H2,1H3,(H,6,7)/t19-,22+;/m0./s1
InChIKeyIEVWJCPSOAYJEY-MGBOEYOKSA-N
XLogP4.45
TPSA161.90 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.30
LogP ≤ 54.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-benzyl-N-[2-[butanoyl-[[3-chloro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]amino]ethyl]-3-sulfanylpropanamide
CID 87165622
3-[[4-[2-(acetylsulfamoyl)phenyl]-3-chlorophenyl]methylamino]-N-[(2R)-3-phenyl-2-sulfanylpropyl]propanamide;pentanoic acid
CID 172849143
(2S)-N-[2-[butanoyl-[[3-chloro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]amino]ethyl]-2-[(2-fluorophenyl)methyl]-3-sulfanylpropanamide
CID 87165721
N-[2-[[(2S)-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanoyl]amino]ethyl]-N-[[4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]pentanamide
CID 91266390
N-[[3-chloro-4-[2-(2-hydroxypropanoylsulfamoyl)phenyl]phenyl]methyl]-N-[3-oxo-3-[(3-phenyl-2-sulfanylpropyl)amino]propyl]butanamide
CID 90852445
3-[[4-[2-(acetylsulfamoyl)phenyl]-3-chlorophenyl]methylamino]-N-[(2R)-2-cyclohexyl-2-sulfanylethyl]propanamide;pentanoic acid
CID 172740872
(2S)-N-[2-[[4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]ethyl]-4-methyl-2-(sulfanylmethyl)pentanamide
CID 87165861
N-[[3-chloro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]-N-[3-[[(2S)-3-(3-chlorophenyl)-2-sulfanylpropyl]amino]-3-oxopropyl]butanamide
CID 87165832
(2S)-N-[2-[butanoyl-[[2-fluoro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]amino]ethyl]-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanamide
CID 87165870
N-[[4-[2-(acetylsulfamoyl)phenyl]-3-chlorophenyl]methyl]-N-[3-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropyl]amino]propyl]pentanamide
CID 90720501
N-[[3-chloro-4-[2-(2-hydroxypropanoylsulfamoyl)phenyl]phenyl]methyl]-N-[3-[[3-(2-fluorophenyl)-2-sulfanylpropyl]amino]-3-oxopropyl]butanamide
CID 90891883
(2S)-N-[2-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl-butanoylamino]ethyl]-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanamide
CID 87165642

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-N-[2-[[3-chloro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methylamino]ethyl]-3-sulfanylpropanamide;pentanoic acid?
The IUPAC name of (2S)-2-benzyl-N-[2-[[3-chloro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methylamino]ethyl]-3-sulfanylpropanamide;pentanoic acid (CID 172734153) is (2S)-2-benzyl-N-[2-[[3-chloro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methylamino]ethyl]-3-sulfanylpropanamide;pentanoic acid.
What is the SMILES notation for (2S)-2-benzyl-N-[2-[[3-chloro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methylamino]ethyl]-3-sulfanylpropanamide;pentanoic acid?
The canonical SMILES for (2S)-2-benzyl-N-[2-[[3-chloro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methylamino]ethyl]-3-sulfanylpropanamide;pentanoic acid is CCCCC(=O)O.C[C@H](O)C(=O)NS(=O)(=O)c1ccccc1-c1ccc(CNCCNC(=O)[C@@H](CS)Cc2ccccc2)cc1Cl.
What is the InChIKey of (2S)-2-benzyl-N-[2-[[3-chloro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methylamino]ethyl]-3-sulfanylpropanamide;pentanoic acid?
The InChIKey is IEVWJCPSOAYJEY-MGBOEYOKSA-N. The full InChI is InChI=1S/C28H32ClN3O5S2.C5H10O2/c1-19(33)27(34)32-39(36,37)26-10-6-5-9-24(26)23-12-11-21(16-25(23)29)17-30-13-14-31-28(35)22(18-38)15-20-7-3-2-4-8-20;1-2-3-4-5(6)7/h2-12,16,19,22,30,33,38H,13-15,17-18H2,1H3,(H,31,35)(H,32,34);2-4H2,1H3,(H,6,7)/t19-,22+;/m0./s1.
What are the key properties of (2S)-2-benzyl-N-[2-[[3-chloro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methylamino]ethyl]-3-sulfanylpropanamide;pentanoic acid?
(2S)-2-benzyl-N-[2-[[3-chloro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methylamino]ethyl]-3-sulfanylpropanamide;pentanoic acid has a molecular weight of 692.30 g/mol, XLogP of 4.45, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-N-[2-[[3-chloro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methylamino]ethyl]-3-sulfanylpropanamide;pentanoic acid is sourced from PubChem (CID 172734153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).