[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate

C23H34N2O5 — CID 8563198

IUPAC[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate
SMILESCOc1ccccc1C(=O)N[C@H](C(=O)O[C@@H](C)C(=O)NC1CCCCCC1)C(C)C
InChIInChI=1S/C23H34N2O5/c1-15(2)20(25-22(27)18-13-9-10-14-19(18)29-4)23(28)30-16(3)21(26)24-17-11-7-5-6-8-12-17/h9-10,13-17,20H,5-8,11-12H2,1-4H3,(H,24,26)(H,25,27)/t16-,20-/m0/s1
InChIKeyPZCTVHQQZWFUEF-JXFKEZNVSA-N
MW418.53 g/mol
LogP3.22
Rot. Bonds8

About [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate

[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate (PubChem CID 8563198) has the molecular formula C23H34N2O5 and a molecular weight of 418.53 g/mol. Its IUPAC name is [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate
PubChem CID8563198
Molecular FormulaC23H34N2O5
Molecular Weight418.53 g/mol
Exact Mass418.25
IUPAC Name[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate
SMILESCOc1ccccc1C(=O)N[C@H](C(=O)O[C@@H](C)C(=O)NC1CCCCCC1)C(C)C
InChIInChI=1S/C23H34N2O5/c1-15(2)20(25-22(27)18-13-9-10-14-19(18)29-4)23(28)30-16(3)21(26)24-17-11-7-5-6-8-12-17/h9-10,13-17,20H,5-8,11-12H2,1-4H3,(H,24,26)(H,25,27)/t16-,20-/m0/s1
InChIKeyPZCTVHQQZWFUEF-JXFKEZNVSA-N
XLogP3.22
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate with MolForge

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Related Compounds

N-[(2S)-1-(cyclopentylamino)-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 9208969
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (2R)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 26006641
[(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate
CID 8847927
[(2S)-1-anilino-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate
CID 8847924
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 8981946
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982690
[1-(cyclohexylamino)-1-oxopropan-2-yl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 55925700
N-cyclohexyl-2-(2-methoxyphenoxy)propanamide
CID 5003306
cis-(1R,3S)-3-[[2-[(2-methoxybenzoyl)amino]-3-methylbutanoyl]amino]cyclopentane-1-carboxylic acid
CID 120679021
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate
CID 40674066
[1-(2-methoxyanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 16565676
2-methoxy-N-[1-[[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55979600

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate (CID 8563198) is [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate is COc1ccccc1C(=O)N[C@H](C(=O)O[C@@H](C)C(=O)NC1CCCCCC1)C(C)C.
What is the InChIKey of [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate?
The InChIKey is PZCTVHQQZWFUEF-JXFKEZNVSA-N. The full InChI is InChI=1S/C23H34N2O5/c1-15(2)20(25-22(27)18-13-9-10-14-19(18)29-4)23(28)30-16(3)21(26)24-17-11-7-5-6-8-12-17/h9-10,13-17,20H,5-8,11-12H2,1-4H3,(H,24,26)(H,25,27)/t16-,20-/m0/s1.
What are the key properties of [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate?
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate has a molecular weight of 418.53 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 8563198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).