(3S)-3-(carbamoylamino)-N-[4-(2-methylbutan-2-yl)cyclohexyl]-3-phenylpropanamide

C21H33N3O2 — CID 26130835

IUPAC(3S)-3-(carbamoylamino)-N-[4-(2-methylbutan-2-yl)cyclohexyl]-3-phenylpropanamide
SMILESCCC(C)(C)C1CCC(NC(=O)C[C@H](NC(N)=O)c2ccccc2)CC1
InChIInChI=1S/C21H33N3O2/c1-4-21(2,3)16-10-12-17(13-11-16)23-19(25)14-18(24-20(22)26)15-8-6-5-7-9-15/h5-9,16-18H,4,10-14H2,1-3H3,(H,23,25)(H3,22,24,26)/t16?,17?,18-/m0/s1
InChIKeyQRYVMUBLYPNJDC-ABHNRTSZSA-N
MW359.51 g/mol
LogP3.90
Rot. Bonds7

About (3S)-3-(carbamoylamino)-N-[4-(2-methylbutan-2-yl)cyclohexyl]-3-phenylpropanamide

(3S)-3-(carbamoylamino)-N-[4-(2-methylbutan-2-yl)cyclohexyl]-3-phenylpropanamide (PubChem CID 26130835) has the molecular formula C21H33N3O2 and a molecular weight of 359.51 g/mol. Its IUPAC name is (3S)-3-(carbamoylamino)-N-[4-(2-methylbutan-2-yl)cyclohexyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(3S)-3-(carbamoylamino)-N-[4-(2-methylbutan-2-yl)cyclohexyl]-3-phenylpropanamide
PubChem CID26130835
Molecular FormulaC21H33N3O2
Molecular Weight359.51 g/mol
Exact Mass359.26
IUPAC Name(3S)-3-(carbamoylamino)-N-[4-(2-methylbutan-2-yl)cyclohexyl]-3-phenylpropanamide
SMILESCCC(C)(C)C1CCC(NC(=O)C[C@H](NC(N)=O)c2ccccc2)CC1
InChIInChI=1S/C21H33N3O2/c1-4-21(2,3)16-10-12-17(13-11-16)23-19(25)14-18(24-20(22)26)15-8-6-5-7-9-15/h5-9,16-18H,4,10-14H2,1-3H3,(H,23,25)(H3,22,24,26)/t16?,17?,18-/m0/s1
InChIKeyQRYVMUBLYPNJDC-ABHNRTSZSA-N
XLogP3.90
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-(carbamoylamino)-N-[4-(2-methylbutan-2-yl)cyclohexyl]-3-thiophen-2-ylpropanamide
CID 26130837
(3S)-3-acetamido-N-cyclopropyl-3-phenylpropanamide
CID 9165607
(3S)-3-(carbamoylamino)-N-cyclopentyl-3-(3-phenoxyphenyl)propanamide
CID 9215141
(3R)-3-(3-bromophenyl)-3-(carbamoylamino)-N-cyclohexylpropanamide
CID 32704367
N-[(1R)-3-(cycloheptylamino)-3-oxo-1-phenylpropyl]benzamide
CID 2547647
4-(3-phenylpentanoylamino)cyclohexane-1-carboxylic acid
CID 119229843
(3S)-N-cyclopentyl-3-phenylbutanamide
CID 697485
5-[(4-hydroxycyclohexyl)amino]-5-oxo-3-phenylpentanoic acid
CID 102551934
7-amino-N-[4-(2-methylbutan-2-yl)cyclohexyl]heptanamide
CID 43698547
3-chloro-N-[4-(2-methylbutan-2-yl)cyclohexyl]propanamide
CID 43696457
3-(carbamoylamino)-N-(4-ethylphenyl)-3-phenylpropanamide
CID 24605702
3-(carbamoylamino)-3-(3-phenoxyphenyl)-N-pyrrolidin-3-ylpropanamide;hydrochloride
CID 119450732

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(carbamoylamino)-N-[4-(2-methylbutan-2-yl)cyclohexyl]-3-phenylpropanamide?
The IUPAC name of (3S)-3-(carbamoylamino)-N-[4-(2-methylbutan-2-yl)cyclohexyl]-3-phenylpropanamide (CID 26130835) is (3S)-3-(carbamoylamino)-N-[4-(2-methylbutan-2-yl)cyclohexyl]-3-phenylpropanamide.
What is the SMILES notation for (3S)-3-(carbamoylamino)-N-[4-(2-methylbutan-2-yl)cyclohexyl]-3-phenylpropanamide?
The canonical SMILES for (3S)-3-(carbamoylamino)-N-[4-(2-methylbutan-2-yl)cyclohexyl]-3-phenylpropanamide is CCC(C)(C)C1CCC(NC(=O)C[C@H](NC(N)=O)c2ccccc2)CC1.
What is the InChIKey of (3S)-3-(carbamoylamino)-N-[4-(2-methylbutan-2-yl)cyclohexyl]-3-phenylpropanamide?
The InChIKey is QRYVMUBLYPNJDC-ABHNRTSZSA-N. The full InChI is InChI=1S/C21H33N3O2/c1-4-21(2,3)16-10-12-17(13-11-16)23-19(25)14-18(24-20(22)26)15-8-6-5-7-9-15/h5-9,16-18H,4,10-14H2,1-3H3,(H,23,25)(H3,22,24,26)/t16?,17?,18-/m0/s1.
What are the key properties of (3S)-3-(carbamoylamino)-N-[4-(2-methylbutan-2-yl)cyclohexyl]-3-phenylpropanamide?
(3S)-3-(carbamoylamino)-N-[4-(2-methylbutan-2-yl)cyclohexyl]-3-phenylpropanamide has a molecular weight of 359.51 g/mol, XLogP of 3.90, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(carbamoylamino)-N-[4-(2-methylbutan-2-yl)cyclohexyl]-3-phenylpropanamide is sourced from PubChem (CID 26130835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).