ethyl 4-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-(cyclobutylmethyl)-4-oxobutanoate

C30H41N3O5 — CID 90707065

IUPACethyl 4-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-(cyclobutylmethyl)-4-oxobutanoate
SMILESCCOC(=O)CC(CC1CCC1)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIInChI=1S/C30H41N3O5/c1-4-38-27(34)18-23(16-20-9-7-10-20)29(36)33-26(30(37)32-25(28(31)35)15-19(2)3)17-22-13-8-12-21-11-5-6-14-24(21)22/h5-6,8,11-14,19-20,23,25-26H,4,7,9-10,15-18H2,1-3H3,(H2,31,35)(H,32,37)(H,33,36)/t23?,25-,26-/m0/s1
InChIKeyWYARVABELJKQPP-HUASTKEASA-N
MW523.67 g/mol
LogP3.64
Rot. Bonds14

About ethyl 4-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-(cyclobutylmethyl)-4-oxobutanoate

ethyl 4-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-(cyclobutylmethyl)-4-oxobutanoate (PubChem CID 90707065) has the molecular formula C30H41N3O5 and a molecular weight of 523.67 g/mol. Its IUPAC name is ethyl 4-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-(cyclobutylmethyl)-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-(cyclobutylmethyl)-4-oxobutanoate
PubChem CID90707065
Molecular FormulaC30H41N3O5
Molecular Weight523.67 g/mol
Exact Mass523.30
IUPAC Nameethyl 4-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-(cyclobutylmethyl)-4-oxobutanoate
SMILESCCOC(=O)CC(CC1CCC1)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIInChI=1S/C30H41N3O5/c1-4-38-27(34)18-23(16-20-9-7-10-20)29(36)33-26(30(37)32-25(28(31)35)15-19(2)3)17-22-13-8-12-21-11-5-6-14-24(21)22/h5-6,8,11-14,19-20,23,25-26H,4,7,9-10,15-18H2,1-3H3,(H2,31,35)(H,32,37)(H,33,36)/t23?,25-,26-/m0/s1
InChIKeyWYARVABELJKQPP-HUASTKEASA-N
XLogP3.64
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.67
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-(cyclobutylmethyl)-4-oxobutanoate 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

(2R)-N-[1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]-2-(cyclobutylmethyl)-N'-hydroxybutanediamide
CID 11191451
N-[1-[(1-amino-1-oxopropan-2-yl)amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
CID 73016805
ethyl (3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]heptanoate
CID 70428101
prop-2-enyl (2S)-2-[[(2S)-2-[[(2S)-4-ethoxy-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoate
CID 67986236
(2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-1-ylheptan-2-yl]-3-methylpentanamide
CID 10415244
ethyl (E)-4-[[(2S)-4-methyl-2-[[(2S)-2-[(3-methylthiophene-2-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate
CID 155470302
(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-4-methyl-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]pentanoyl]amino]heptanoic acid
CID 14073091
(2R)-N'-hydroxy-N-[(2S)-1-(methylamino)-3-naphthalen-1-yl-1-oxopropan-2-yl]-2-(2-methylpropyl)butanediamide
CID 10668631
ethyl 3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-6-methylheptanoate
CID 70428096
methyl (3S)-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-(naphthalen-1-ylmethyl)-4-oxo-4-piperidin-1-ylbutanoyl]amino]propanoyl]amino]-5-methylhexanoate
CID 15924139
methyl (3S,4S)-4-[[(2S)-2-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoate
CID 70440596
ethyl (4S)-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-6-methylheptanoate
CID 54212380

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-(cyclobutylmethyl)-4-oxobutanoate?
The IUPAC name of ethyl 4-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-(cyclobutylmethyl)-4-oxobutanoate (CID 90707065) is ethyl 4-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-(cyclobutylmethyl)-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-(cyclobutylmethyl)-4-oxobutanoate?
The canonical SMILES for ethyl 4-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-(cyclobutylmethyl)-4-oxobutanoate is CCOC(=O)CC(CC1CCC1)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](CC(C)C)C(N)=O.
What is the InChIKey of ethyl 4-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-(cyclobutylmethyl)-4-oxobutanoate?
The InChIKey is WYARVABELJKQPP-HUASTKEASA-N. The full InChI is InChI=1S/C30H41N3O5/c1-4-38-27(34)18-23(16-20-9-7-10-20)29(36)33-26(30(37)32-25(28(31)35)15-19(2)3)17-22-13-8-12-21-11-5-6-14-24(21)22/h5-6,8,11-14,19-20,23,25-26H,4,7,9-10,15-18H2,1-3H3,(H2,31,35)(H,32,37)(H,33,36)/t23?,25-,26-/m0/s1.
What are the key properties of ethyl 4-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-(cyclobutylmethyl)-4-oxobutanoate?
ethyl 4-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-(cyclobutylmethyl)-4-oxobutanoate has a molecular weight of 523.67 g/mol, XLogP of 3.64, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-(cyclobutylmethyl)-4-oxobutanoate is sourced from PubChem (CID 90707065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).