(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-methoxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylpentanamide

C36H53N7O7S — CID 56661364

IUPAC(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-methoxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylpentanamide
SMILESCO[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O
InChIInChI=1S/C36H53N7O7S/c1-22(2)18-27(34(47)41-26(32(38)45)16-17-51-5)40-30(44)21-39-33(46)28(19-24-12-8-6-9-13-24)42-35(48)29(20-25-14-10-7-11-15-25)43-36(49)31(37)23(3)50-4/h6-15,22-23,26-29,31H,16-21,37H2,1-5H3,(H2,38,45)(H,39,46)(H,40,44)(H,41,47)(H,42,48)(H,43,49)/t23-,26+,27+,28+,29+,31+/m1/s1
InChIKeyDQPMAVIMPRXADF-NFQCZGGMSA-N
MW727.93 g/mol
LogP0.17
Rot. Bonds22

About (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-methoxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylpentanamide

(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-methoxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylpentanamide (PubChem CID 56661364) has the molecular formula C36H53N7O7S and a molecular weight of 727.93 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-methoxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-methoxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylpentanamide
PubChem CID56661364
Molecular FormulaC36H53N7O7S
Molecular Weight727.93 g/mol
Exact Mass727.37
IUPAC Name(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-methoxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylpentanamide
SMILESCO[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O
InChIInChI=1S/C36H53N7O7S/c1-22(2)18-27(34(47)41-26(32(38)45)16-17-51-5)40-30(44)21-39-33(46)28(19-24-12-8-6-9-13-24)42-35(48)29(20-25-14-10-7-11-15-25)43-36(49)31(37)23(3)50-4/h6-15,22-23,26-29,31H,16-21,37H2,1-5H3,(H2,38,45)(H,39,46)(H,40,44)(H,41,47)(H,42,48)(H,43,49)/t23-,26+,27+,28+,29+,31+/m1/s1
InChIKeyDQPMAVIMPRXADF-NFQCZGGMSA-N
XLogP0.17
TPSA223.84 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.93
LogP ≤ 50.17
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-methoxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylpentanamide with MolForge

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Launch Full Analysis

Related Compounds

2-amino-N-[5-amino-1-[[1-[[1-[[2-[[1-[(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]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]pentanediamide;methane
CID 172873466
(2S,3S)-N-[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanamide
CID 131879454
(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanamide
CID 71380468
(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]amino]-1-oxo-3-phenylpropan-2-yl]-2-[6-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]hexanoylamino]pentanediamide
CID 53316965
(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]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]pentanediamide
CID 3083087
(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(3,4-dimethoxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanamide
CID 54509920
(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 13055288
(2S)-2-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]acetyl]amino]-4-methylpentanamide
CID 101132689
(2R)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanamide
CID 71308356
(2S)-2,6-diamino-N-[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide;bis(2,2,2-trifluoroacetic acid)
CID 155977525
(2S)-4-methyl-2-[[2-[[(2S)-3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]acetyl]amino]pentanamide
CID 45277465
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoic acid
CID 18748145

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-methoxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylpentanamide?
The IUPAC name of (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-methoxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylpentanamide (CID 56661364) is (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-methoxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-methoxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-methoxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylpentanamide is CO[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O.
What is the InChIKey of (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-methoxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylpentanamide?
The InChIKey is DQPMAVIMPRXADF-NFQCZGGMSA-N. The full InChI is InChI=1S/C36H53N7O7S/c1-22(2)18-27(34(47)41-26(32(38)45)16-17-51-5)40-30(44)21-39-33(46)28(19-24-12-8-6-9-13-24)42-35(48)29(20-25-14-10-7-11-15-25)43-36(49)31(37)23(3)50-4/h6-15,22-23,26-29,31H,16-21,37H2,1-5H3,(H2,38,45)(H,39,46)(H,40,44)(H,41,47)(H,42,48)(H,43,49)/t23-,26+,27+,28+,29+,31+/m1/s1.
What are the key properties of (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-methoxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylpentanamide?
(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-methoxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylpentanamide has a molecular weight of 727.93 g/mol, XLogP of 0.17, 22 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-methoxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 56661364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).