propan-2-yl 2-(2-cyclopropylquinolin-6-yl)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoate

C30H36N2O4 — CID 138552057

IUPACpropan-2-yl 2-(2-cyclopropylquinolin-6-yl)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoate
SMILESCC(C)OC(=O)C(CC(C)(C)C)(NC(=O)OCc1ccccc1)c1ccc2nc(C3CC3)ccc2c1
InChIInChI=1S/C30H36N2O4/c1-20(2)36-27(33)30(19-29(3,4)5,32-28(34)35-18-21-9-7-6-8-10-21)24-14-16-26-23(17-24)13-15-25(31-26)22-11-12-22/h6-10,13-17,20,22H,11-12,18-19H2,1-5H3,(H,32,34)
InChIKeyDBFWOJGBNLIWKF-UHFFFAOYSA-N
MW488.63 g/mol
LogP6.62
Rot. Bonds8

About propan-2-yl 2-(2-cyclopropylquinolin-6-yl)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoate

propan-2-yl 2-(2-cyclopropylquinolin-6-yl)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 138552057) has the molecular formula C30H36N2O4 and a molecular weight of 488.63 g/mol. Its IUPAC name is propan-2-yl 2-(2-cyclopropylquinolin-6-yl)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Namepropan-2-yl 2-(2-cyclopropylquinolin-6-yl)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoate
PubChem CID138552057
Molecular FormulaC30H36N2O4
Molecular Weight488.63 g/mol
Exact Mass488.27
IUPAC Namepropan-2-yl 2-(2-cyclopropylquinolin-6-yl)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoate
SMILESCC(C)OC(=O)C(CC(C)(C)C)(NC(=O)OCc1ccccc1)c1ccc2nc(C3CC3)ccc2c1
InChIInChI=1S/C30H36N2O4/c1-20(2)36-27(33)30(19-29(3,4)5,32-28(34)35-18-21-9-7-6-8-10-21)24-14-16-26-23(17-24)13-15-25(31-26)22-11-12-22/h6-10,13-17,20,22H,11-12,18-19H2,1-5H3,(H,32,34)
InChIKeyDBFWOJGBNLIWKF-UHFFFAOYSA-N
XLogP6.62
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.63
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze propan-2-yl 2-(2-cyclopropylquinolin-6-yl)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoate 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

propan-2-yl (2R)-2-(4-amino-3-fluorophenyl)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 139305345
4,4-dimethyl-2-(phenylmethoxycarbonylamino)-2-([1,2,4]triazolo[1,5-a]quinolin-7-yl)pentanoic acid
CID 138733120
(2R)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)-2-([1,2,4]triazolo[1,5-a]quinolin-7-yl)pentanoic acid
CID 138733119
benzyl N-[(1R)-1-(4-cyclopropyl-1,3-thiazol-2-yl)ethyl]carbamate
CID 163278804
benzyl N-[(2S,3R)-3-hydroxy-2-phenylbutan-2-yl]carbamate
CID 11208783
2-[3-fluoro-4-(tetrazol-1-yl)phenyl]-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 138733278
benzyl N-[(2R,4R)-2,4-dihydroxy-3-methylpentan-3-yl]carbamate
CID 139247228
2-cyclopropylquinoline-6-carboxylic acid;hydrochloride
CID 86664097
[[2-(3-bromoquinolin-6-yl)-4,4-dimethyl-1-oxo-1-propan-2-yloxypentan-2-yl]amino]-tert-butyl-oxidosulfanium
CID 175022732
3-(4-tert-butylcyclohexyl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 104575616
1-cyclopropylethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 130300909
S-[3-methyl-3-(phenylmethoxycarbonylamino)butyl] ethanethioate
CID 86665510

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(2-cyclopropylquinolin-6-yl)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of propan-2-yl 2-(2-cyclopropylquinolin-6-yl)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoate (CID 138552057) is propan-2-yl 2-(2-cyclopropylquinolin-6-yl)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for propan-2-yl 2-(2-cyclopropylquinolin-6-yl)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for propan-2-yl 2-(2-cyclopropylquinolin-6-yl)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoate is CC(C)OC(=O)C(CC(C)(C)C)(NC(=O)OCc1ccccc1)c1ccc2nc(C3CC3)ccc2c1.
What is the InChIKey of propan-2-yl 2-(2-cyclopropylquinolin-6-yl)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is DBFWOJGBNLIWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O4/c1-20(2)36-27(33)30(19-29(3,4)5,32-28(34)35-18-21-9-7-6-8-10-21)24-14-16-26-23(17-24)13-15-25(31-26)22-11-12-22/h6-10,13-17,20,22H,11-12,18-19H2,1-5H3,(H,32,34).
What are the key properties of propan-2-yl 2-(2-cyclopropylquinolin-6-yl)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoate?
propan-2-yl 2-(2-cyclopropylquinolin-6-yl)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 488.63 g/mol, XLogP of 6.62, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(2-cyclopropylquinolin-6-yl)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 138552057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).