propan-2-yl N-[3-methyl-1-[[(2S)-3-methyl-1-[(2-methylbenzoyl)amino]butan-2-yl]amino]-1-oxobutan-2-yl]carbamate

C22H35N3O4 — CID 91362198

IUPACpropan-2-yl N-[3-methyl-1-[[(2S)-3-methyl-1-[(2-methylbenzoyl)amino]butan-2-yl]amino]-1-oxobutan-2-yl]carbamate
SMILESCc1ccccc1C(=O)NC[C@@H](NC(=O)C(NC(=O)OC(C)C)C(C)C)C(C)C
InChIInChI=1S/C22H35N3O4/c1-13(2)18(12-23-20(26)17-11-9-8-10-16(17)7)24-21(27)19(14(3)4)25-22(28)29-15(5)6/h8-11,13-15,18-19H,12H2,1-7H3,(H,23,26)(H,24,27)(H,25,28)/t18-,19?/m1/s1
InChIKeyPPQUZYRPKUNKFN-MRTLOADZSA-N
MW405.54 g/mol
LogP3.02
Rot. Bonds9

About propan-2-yl N-[3-methyl-1-[[(2S)-3-methyl-1-[(2-methylbenzoyl)amino]butan-2-yl]amino]-1-oxobutan-2-yl]carbamate

propan-2-yl N-[3-methyl-1-[[(2S)-3-methyl-1-[(2-methylbenzoyl)amino]butan-2-yl]amino]-1-oxobutan-2-yl]carbamate (PubChem CID 91362198) has the molecular formula C22H35N3O4 and a molecular weight of 405.54 g/mol. Its IUPAC name is propan-2-yl N-[3-methyl-1-[[(2S)-3-methyl-1-[(2-methylbenzoyl)amino]butan-2-yl]amino]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[3-methyl-1-[[(2S)-3-methyl-1-[(2-methylbenzoyl)amino]butan-2-yl]amino]-1-oxobutan-2-yl]carbamate
PubChem CID91362198
Molecular FormulaC22H35N3O4
Molecular Weight405.54 g/mol
Exact Mass405.26
IUPAC Namepropan-2-yl N-[3-methyl-1-[[(2S)-3-methyl-1-[(2-methylbenzoyl)amino]butan-2-yl]amino]-1-oxobutan-2-yl]carbamate
SMILESCc1ccccc1C(=O)NC[C@@H](NC(=O)C(NC(=O)OC(C)C)C(C)C)C(C)C
InChIInChI=1S/C22H35N3O4/c1-13(2)18(12-23-20(26)17-11-9-8-10-16(17)7)24-21(27)19(14(3)4)25-22(28)29-15(5)6/h8-11,13-15,18-19H,12H2,1-7H3,(H,23,26)(H,24,27)(H,25,28)/t18-,19?/m1/s1
InChIKeyPPQUZYRPKUNKFN-MRTLOADZSA-N
XLogP3.02
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze propan-2-yl N-[3-methyl-1-[[(2S)-3-methyl-1-[(2-methylbenzoyl)amino]butan-2-yl]amino]-1-oxobutan-2-yl]carbamate 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

benzyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]butanoate
CID 10668248
N-[(2S)-1-[[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 99845714
2-methyl-N-[3-methyl-1-oxo-1-(4-propan-2-yloxyanilino)butan-2-yl]benzamide
CID 55748966
methyl 4-[[[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]methyl]benzoate
CID 46559699
2-methyl-N-[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]benzamide
CID 51149358
N-[1-[(2-amino-1-cyclopropylethyl)amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 119614272
N-(3-amino-2-methylpropyl)-2-methylbenzamide
CID 62666683
N-(hydroxymethyl)-2-methylbenzamide
CID 5234338
3-[[(2-methylbenzoyl)amino]methyl]pentanoic acid
CID 81065631
(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoic acid
CID 2393671
(2R)-2-[[(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]-3-sulfanylpropanoate
CID 7745822
2-methyl-N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]benzamide
CID 30157647

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[3-methyl-1-[[(2S)-3-methyl-1-[(2-methylbenzoyl)amino]butan-2-yl]amino]-1-oxobutan-2-yl]carbamate?
The IUPAC name of propan-2-yl N-[3-methyl-1-[[(2S)-3-methyl-1-[(2-methylbenzoyl)amino]butan-2-yl]amino]-1-oxobutan-2-yl]carbamate (CID 91362198) is propan-2-yl N-[3-methyl-1-[[(2S)-3-methyl-1-[(2-methylbenzoyl)amino]butan-2-yl]amino]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for propan-2-yl N-[3-methyl-1-[[(2S)-3-methyl-1-[(2-methylbenzoyl)amino]butan-2-yl]amino]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for propan-2-yl N-[3-methyl-1-[[(2S)-3-methyl-1-[(2-methylbenzoyl)amino]butan-2-yl]amino]-1-oxobutan-2-yl]carbamate is Cc1ccccc1C(=O)NC[C@@H](NC(=O)C(NC(=O)OC(C)C)C(C)C)C(C)C.
What is the InChIKey of propan-2-yl N-[3-methyl-1-[[(2S)-3-methyl-1-[(2-methylbenzoyl)amino]butan-2-yl]amino]-1-oxobutan-2-yl]carbamate?
The InChIKey is PPQUZYRPKUNKFN-MRTLOADZSA-N. The full InChI is InChI=1S/C22H35N3O4/c1-13(2)18(12-23-20(26)17-11-9-8-10-16(17)7)24-21(27)19(14(3)4)25-22(28)29-15(5)6/h8-11,13-15,18-19H,12H2,1-7H3,(H,23,26)(H,24,27)(H,25,28)/t18-,19?/m1/s1.
What are the key properties of propan-2-yl N-[3-methyl-1-[[(2S)-3-methyl-1-[(2-methylbenzoyl)amino]butan-2-yl]amino]-1-oxobutan-2-yl]carbamate?
propan-2-yl N-[3-methyl-1-[[(2S)-3-methyl-1-[(2-methylbenzoyl)amino]butan-2-yl]amino]-1-oxobutan-2-yl]carbamate has a molecular weight of 405.54 g/mol, XLogP of 3.02, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[3-methyl-1-[[(2S)-3-methyl-1-[(2-methylbenzoyl)amino]butan-2-yl]amino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 91362198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).