(3S)-2-acetamido-N-[1-[[2-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylpentanamide

C28H39N5O5 — CID 156556720

IUPAC(3S)-2-acetamido-N-[1-[[2-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylpentanamide
SMILESCC[C@H](C)C(NC(C)=O)C(=O)NC(C(=O)NC(C(=O)N[C@H](C)C(N)=O)c1cccc2ccccc12)C(C)C
InChIInChI=1S/C28H39N5O5/c1-7-16(4)23(31-18(6)34)27(37)32-22(15(2)3)26(36)33-24(28(38)30-17(5)25(29)35)21-14-10-12-19-11-8-9-13-20(19)21/h8-17,22-24H,7H2,1-6H3,(H2,29,35)(H,30,38)(H,31,34)(H,32,37)(H,33,36)/t16-,17+,22?,23?,24?/m0/s1
InChIKeyPLBPPLLVXSSZLC-BFRDXNIQSA-N
MW525.65 g/mol
LogP1.68
Rot. Bonds12

About (3S)-2-acetamido-N-[1-[[2-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylpentanamide

(3S)-2-acetamido-N-[1-[[2-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylpentanamide (PubChem CID 156556720) has the molecular formula C28H39N5O5 and a molecular weight of 525.65 g/mol. Its IUPAC name is (3S)-2-acetamido-N-[1-[[2-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylpentanamide.

Molecular Properties

Compound Name(3S)-2-acetamido-N-[1-[[2-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylpentanamide
PubChem CID156556720
Molecular FormulaC28H39N5O5
Molecular Weight525.65 g/mol
Exact Mass525.30
IUPAC Name(3S)-2-acetamido-N-[1-[[2-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylpentanamide
SMILESCC[C@H](C)C(NC(C)=O)C(=O)NC(C(=O)NC(C(=O)N[C@H](C)C(N)=O)c1cccc2ccccc12)C(C)C
InChIInChI=1S/C28H39N5O5/c1-7-16(4)23(31-18(6)34)27(37)32-22(15(2)3)26(36)33-24(28(38)30-17(5)25(29)35)21-14-10-12-19-11-8-9-13-20(19)21/h8-17,22-24H,7H2,1-6H3,(H2,29,35)(H,30,38)(H,31,34)(H,32,37)(H,33,36)/t16-,17+,22?,23?,24?/m0/s1
InChIKeyPLBPPLLVXSSZLC-BFRDXNIQSA-N
XLogP1.68
TPSA159.49 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.65
LogP ≤ 51.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (3S)-2-acetamido-N-[1-[[2-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylpentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-acetamido-N-[1-[[1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylpentanamide
CID 156533775
(2S,3S)-2-acetamido-N-[(2R)-1-amino-1-oxopropan-2-yl]-3-methylpentanamide
CID 71558799
(2S,3S)-2-acetamido-N-[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-3-methylpentanamide
CID 101137791
2-[[2-(2-acetamidopropanoylamino)-3-methylbutanoyl]amino]-3-methylpentanamide
CID 23276427
(2S)-2-[(2-amino-3-naphthalen-1-ylpropanoyl)amino]-3-methylpentanamide
CID 140518585
(2S,3S)-2-[(2-acetamido-3-methylbutanoyl)amino]-3-methylpentanoic acid
CID 61137926
2-[(2-acetamido-3-methylbutanoyl)amino]-3-methylpentanoic acid
CID 43171197
2-naphthalen-1-yl-2-(propylamino)acetamide
CID 60796538
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoic acid
CID 156533791
(2S,3S)-2-acetamido-3-methylpentanamide
CID 6950966
2-(methylamino)-2-naphthalen-1-ylacetamide
CID 60797146
3-[[2-[[2-[[2-[(2-acetamido-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-oxobutanoic acid
CID 21148084

Frequently Asked Questions

What is the IUPAC name of (3S)-2-acetamido-N-[1-[[2-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylpentanamide?
The IUPAC name of (3S)-2-acetamido-N-[1-[[2-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylpentanamide (CID 156556720) is (3S)-2-acetamido-N-[1-[[2-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylpentanamide.
What is the SMILES notation for (3S)-2-acetamido-N-[1-[[2-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylpentanamide?
The canonical SMILES for (3S)-2-acetamido-N-[1-[[2-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylpentanamide is CC[C@H](C)C(NC(C)=O)C(=O)NC(C(=O)NC(C(=O)N[C@H](C)C(N)=O)c1cccc2ccccc12)C(C)C.
What is the InChIKey of (3S)-2-acetamido-N-[1-[[2-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylpentanamide?
The InChIKey is PLBPPLLVXSSZLC-BFRDXNIQSA-N. The full InChI is InChI=1S/C28H39N5O5/c1-7-16(4)23(31-18(6)34)27(37)32-22(15(2)3)26(36)33-24(28(38)30-17(5)25(29)35)21-14-10-12-19-11-8-9-13-20(19)21/h8-17,22-24H,7H2,1-6H3,(H2,29,35)(H,30,38)(H,31,34)(H,32,37)(H,33,36)/t16-,17+,22?,23?,24?/m0/s1.
What are the key properties of (3S)-2-acetamido-N-[1-[[2-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylpentanamide?
(3S)-2-acetamido-N-[1-[[2-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylpentanamide has a molecular weight of 525.65 g/mol, XLogP of 1.68, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-acetamido-N-[1-[[2-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylpentanamide is sourced from PubChem (CID 156556720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).