(2R)-N-(cyclohexylcarbamoyl)-2-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]propanamide

C22H29N3O2S — CID 9052416

IUPAC(2R)-N-(cyclohexylcarbamoyl)-2-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]propanamide
SMILESCc1ccc([C@@H](N[C@H](C)C(=O)NC(=O)NC2CCCCC2)c2cccs2)cc1
InChIInChI=1S/C22H29N3O2S/c1-15-10-12-17(13-11-15)20(19-9-6-14-28-19)23-16(2)21(26)25-22(27)24-18-7-4-3-5-8-18/h6,9-14,16,18,20,23H,3-5,7-8H2,1-2H3,(H2,24,25,26,27)/t16-,20-/m1/s1
InChIKeySAMUUQGJSWQODK-OXQOHEQNSA-N
MW399.56 g/mol
LogP4.28
Rot. Bonds6

About (2R)-N-(cyclohexylcarbamoyl)-2-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]propanamide

(2R)-N-(cyclohexylcarbamoyl)-2-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]propanamide (PubChem CID 9052416) has the molecular formula C22H29N3O2S and a molecular weight of 399.56 g/mol. Its IUPAC name is (2R)-N-(cyclohexylcarbamoyl)-2-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-(cyclohexylcarbamoyl)-2-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]propanamide
PubChem CID9052416
Molecular FormulaC22H29N3O2S
Molecular Weight399.56 g/mol
Exact Mass399.20
IUPAC Name(2R)-N-(cyclohexylcarbamoyl)-2-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]propanamide
SMILESCc1ccc([C@@H](N[C@H](C)C(=O)NC(=O)NC2CCCCC2)c2cccs2)cc1
InChIInChI=1S/C22H29N3O2S/c1-15-10-12-17(13-11-15)20(19-9-6-14-28-19)23-16(2)21(26)25-22(27)24-18-7-4-3-5-8-18/h6,9-14,16,18,20,23H,3-5,7-8H2,1-2H3,(H2,24,25,26,27)/t16-,20-/m1/s1
InChIKeySAMUUQGJSWQODK-OXQOHEQNSA-N
XLogP4.28
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 9052405
(2R)-N-cyclopropyl-2-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]propanamide
CID 8769306
(2R)-N-(4-acetamidophenyl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]propanamide
CID 9051953
(2S)-N-(4-acetamidophenyl)-2-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]propanamide
CID 9051950
(2R)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]-N-(2,4,6-trimethylphenyl)propanamide
CID 9052433
(2S)-N-(3-methylphenyl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]propanamide
CID 9052277
(2S)-2-(benzhydrylamino)-N-cyclopentylpropanamide
CID 8005843
1-cyclopropyl-3-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]thiourea
CID 9283733
2-[[(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]amino]-N-(cyclopropylcarbamoyl)acetamide
CID 8996748
(2R)-N-(3-acetylphenyl)-2-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]propanamide
CID 9051976
1-cyclohexyl-3-[(1R)-1-(4-methylphenyl)ethyl]urea
CID 94192175
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 8867607

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(cyclohexylcarbamoyl)-2-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]propanamide?
The IUPAC name of (2R)-N-(cyclohexylcarbamoyl)-2-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]propanamide (CID 9052416) is (2R)-N-(cyclohexylcarbamoyl)-2-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]propanamide.
What is the SMILES notation for (2R)-N-(cyclohexylcarbamoyl)-2-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]propanamide?
The canonical SMILES for (2R)-N-(cyclohexylcarbamoyl)-2-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]propanamide is Cc1ccc([C@@H](N[C@H](C)C(=O)NC(=O)NC2CCCCC2)c2cccs2)cc1.
What is the InChIKey of (2R)-N-(cyclohexylcarbamoyl)-2-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]propanamide?
The InChIKey is SAMUUQGJSWQODK-OXQOHEQNSA-N. The full InChI is InChI=1S/C22H29N3O2S/c1-15-10-12-17(13-11-15)20(19-9-6-14-28-19)23-16(2)21(26)25-22(27)24-18-7-4-3-5-8-18/h6,9-14,16,18,20,23H,3-5,7-8H2,1-2H3,(H2,24,25,26,27)/t16-,20-/m1/s1.
What are the key properties of (2R)-N-(cyclohexylcarbamoyl)-2-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]propanamide?
(2R)-N-(cyclohexylcarbamoyl)-2-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]propanamide has a molecular weight of 399.56 g/mol, XLogP of 4.28, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(cyclohexylcarbamoyl)-2-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]propanamide is sourced from PubChem (CID 9052416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).