(4S)-5-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxo-4-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S)-piperidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]pentanoic acid

C40H57N7O8S — CID 131713746

IUPAC(4S)-5-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxo-4-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S)-piperidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]pentanoic acid
SMILESCSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCCN1)C(N)=O
InChIInChI=1S/C40H57N7O8S/c1-25(2)22-31(38(53)43-28(35(41)50)19-21-56-3)45-37(52)30(17-18-34(48)49)44-39(54)32(23-26-12-6-4-7-13-26)47-40(55)33(24-27-14-8-5-9-15-27)46-36(51)29-16-10-11-20-42-29/h4-9,12-15,25,28-33,42H,10-11,16-24H2,1-3H3,(H2,41,50)(H,43,53)(H,44,54)(H,45,52)(H,46,51)(H,47,55)(H,48,49)/t28-,29-,30-,31-,32-,33-/m0/s1
InChIKeyHEAXYWLGHZXCEP-FSJACQRISA-N
MW796.00 g/mol
LogP1.19
Rot. Bonds23

About (4S)-5-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxo-4-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S)-piperidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]pentanoic acid

(4S)-5-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxo-4-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S)-piperidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]pentanoic acid (PubChem CID 131713746) has the molecular formula C40H57N7O8S and a molecular weight of 796.00 g/mol. Its IUPAC name is (4S)-5-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxo-4-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S)-piperidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(4S)-5-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxo-4-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S)-piperidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]pentanoic acid
PubChem CID131713746
Molecular FormulaC40H57N7O8S
Molecular Weight796.00 g/mol
Exact Mass795.40
IUPAC Name(4S)-5-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxo-4-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S)-piperidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]pentanoic acid
SMILESCSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCCN1)C(N)=O
InChIInChI=1S/C40H57N7O8S/c1-25(2)22-31(38(53)43-28(35(41)50)19-21-56-3)45-37(52)30(17-18-34(48)49)44-39(54)32(23-26-12-6-4-7-13-26)47-40(55)33(24-27-14-8-5-9-15-27)46-36(51)29-16-10-11-20-42-29/h4-9,12-15,25,28-33,42H,10-11,16-24H2,1-3H3,(H2,41,50)(H,43,53)(H,44,54)(H,45,52)(H,46,51)(H,47,55)(H,48,49)/t28-,29-,30-,31-,32-,33-/m0/s1
InChIKeyHEAXYWLGHZXCEP-FSJACQRISA-N
XLogP1.19
TPSA237.92 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.00
LogP ≤ 51.19
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze (4S)-5-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxo-4-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S)-piperidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]pentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]piperidine-2-carboxamide
CID 131713736
(4S)-5-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 10118825
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid
CID 175731187
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 18299403
(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylsulfanylbutanoic acid
CID 53302742
5-(diaminomethylideneamino)-2-[[2-[[2-[[3-(4-hydroxyphenyl)-2-[[2-[[4-methyl-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]acetyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]pentanoic acid
CID 162800796
(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
CID 10418042
(3S)-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-oxobutanoic acid
CID 11477989
(4S)-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-5-oxopentanoic acid
CID 175736115
(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
CID 53346394
(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid
CID 46897792
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid
CID 164612891

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxo-4-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S)-piperidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]pentanoic acid?
The IUPAC name of (4S)-5-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxo-4-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S)-piperidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]pentanoic acid (CID 131713746) is (4S)-5-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxo-4-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S)-piperidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]pentanoic acid.
What is the SMILES notation for (4S)-5-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxo-4-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S)-piperidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]pentanoic acid?
The canonical SMILES for (4S)-5-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxo-4-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S)-piperidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]pentanoic acid is CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCCN1)C(N)=O.
What is the InChIKey of (4S)-5-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxo-4-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S)-piperidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]pentanoic acid?
The InChIKey is HEAXYWLGHZXCEP-FSJACQRISA-N. The full InChI is InChI=1S/C40H57N7O8S/c1-25(2)22-31(38(53)43-28(35(41)50)19-21-56-3)45-37(52)30(17-18-34(48)49)44-39(54)32(23-26-12-6-4-7-13-26)47-40(55)33(24-27-14-8-5-9-15-27)46-36(51)29-16-10-11-20-42-29/h4-9,12-15,25,28-33,42H,10-11,16-24H2,1-3H3,(H2,41,50)(H,43,53)(H,44,54)(H,45,52)(H,46,51)(H,47,55)(H,48,49)/t28-,29-,30-,31-,32-,33-/m0/s1.
What are the key properties of (4S)-5-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxo-4-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S)-piperidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]pentanoic acid?
(4S)-5-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxo-4-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S)-piperidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]pentanoic acid has a molecular weight of 796.00 g/mol, XLogP of 1.19, 23 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxo-4-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S)-piperidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]pentanoic acid is sourced from PubChem (CID 131713746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).