(2R)-2-[[1-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanylbutanoic acid

C27H37N3O4S — CID 10345862

IUPAC(2R)-2-[[1-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1)C(=O)O
InChIInChI=1S/C27H37N3O4S/c1-19(2)16-23(29-22(27(33)34)14-15-35-3)26(32)30-24(17-20-10-6-4-7-11-20)25(31)28-18-21-12-8-5-9-13-21/h4-13,19,22-24,29H,14-18H2,1-3H3,(H,28,31)(H,30,32)(H,33,34)/t22-,23?,24+/m1/s1
InChIKeyVUDYQJDBXFSTNX-BGTNVORWSA-N
MW499.68 g/mol
LogP3.24
Rot. Bonds15

About (2R)-2-[[1-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanylbutanoic acid

(2R)-2-[[1-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 10345862) has the molecular formula C27H37N3O4S and a molecular weight of 499.68 g/mol. Its IUPAC name is (2R)-2-[[1-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[1-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanylbutanoic acid
PubChem CID10345862
Molecular FormulaC27H37N3O4S
Molecular Weight499.68 g/mol
Exact Mass499.25
IUPAC Name(2R)-2-[[1-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1)C(=O)O
InChIInChI=1S/C27H37N3O4S/c1-19(2)16-23(29-22(27(33)34)14-15-35-3)26(32)30-24(17-20-10-6-4-7-11-20)25(31)28-18-21-12-8-5-9-13-21/h4-13,19,22-24,29H,14-18H2,1-3H3,(H,28,31)(H,30,32)(H,33,34)/t22-,23?,24+/m1/s1
InChIKeyVUDYQJDBXFSTNX-BGTNVORWSA-N
XLogP3.24
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.68
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[[1-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-N-[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanamide
CID 124928898
(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 125033082
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 19998928
3-amino-4-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250766
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methylsulfanyl-2-(propan-2-ylcarbamoylamino)butanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 10577155
2-[[2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 87757727
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18258746
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 19997795
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 19997784
2-[[2-[[2-(formyloxyamino)-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 174409901
(2S)-2-[[(2S)-2-[[(2S)-2-(tert-butylcarbamoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 10720444
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 22657078

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[1-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[[1-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanylbutanoic acid (CID 10345862) is (2R)-2-[[1-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[[1-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[[1-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@@H](NC(CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-[[1-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is VUDYQJDBXFSTNX-BGTNVORWSA-N. The full InChI is InChI=1S/C27H37N3O4S/c1-19(2)16-23(29-22(27(33)34)14-15-35-3)26(32)30-24(17-20-10-6-4-7-11-20)25(31)28-18-21-12-8-5-9-13-21/h4-13,19,22-24,29H,14-18H2,1-3H3,(H,28,31)(H,30,32)(H,33,34)/t22-,23?,24+/m1/s1.
What are the key properties of (2R)-2-[[1-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanylbutanoic acid?
(2R)-2-[[1-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 499.68 g/mol, XLogP of 3.24, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[1-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 10345862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).