N-tert-butyl-1-[(3R)-4-(4-chlorophenyl)-3-[[(3S)-piperidine-3-carbonyl]amino]butanoyl]-4-cyclohexylpiperidine-4-carboxamide;hydrochloride

C32H50Cl2N4O3 — CID 162330779

IUPACN-tert-butyl-1-[(3R)-4-(4-chlorophenyl)-3-[[(3S)-piperidine-3-carbonyl]amino]butanoyl]-4-cyclohexylpiperidine-4-carboxamide;hydrochloride
SMILESCC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)C[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2CCCNC2)CC1.Cl
InChIInChI=1S/C32H49ClN4O3.ClH/c1-31(2,3)36-30(40)32(25-9-5-4-6-10-25)15-18-37(19-16-32)28(38)21-27(20-23-11-13-26(33)14-12-23)35-29(39)24-8-7-17-34-22-24;/h11-14,24-25,27,34H,4-10,15-22H2,1-3H3,(H,35,39)(H,36,40);1H/t24-,27+;/m0./s1
InChIKeyVPLMQPBIDLSQLD-LHIMUUITSA-N
MW609.68 g/mol
LogP5.28
Rot. Bonds8

About N-tert-butyl-1-[(3R)-4-(4-chlorophenyl)-3-[[(3S)-piperidine-3-carbonyl]amino]butanoyl]-4-cyclohexylpiperidine-4-carboxamide;hydrochloride

N-tert-butyl-1-[(3R)-4-(4-chlorophenyl)-3-[[(3S)-piperidine-3-carbonyl]amino]butanoyl]-4-cyclohexylpiperidine-4-carboxamide;hydrochloride (PubChem CID 162330779) has the molecular formula C32H50Cl2N4O3 and a molecular weight of 609.68 g/mol. Its IUPAC name is N-tert-butyl-1-[(3R)-4-(4-chlorophenyl)-3-[[(3S)-piperidine-3-carbonyl]amino]butanoyl]-4-cyclohexylpiperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-tert-butyl-1-[(3R)-4-(4-chlorophenyl)-3-[[(3S)-piperidine-3-carbonyl]amino]butanoyl]-4-cyclohexylpiperidine-4-carboxamide;hydrochloride
PubChem CID162330779
Molecular FormulaC32H50Cl2N4O3
Molecular Weight609.68 g/mol
Exact Mass608.33
IUPAC NameN-tert-butyl-1-[(3R)-4-(4-chlorophenyl)-3-[[(3S)-piperidine-3-carbonyl]amino]butanoyl]-4-cyclohexylpiperidine-4-carboxamide;hydrochloride
SMILESCC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)C[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2CCCNC2)CC1.Cl
InChIInChI=1S/C32H49ClN4O3.ClH/c1-31(2,3)36-30(40)32(25-9-5-4-6-10-25)15-18-37(19-16-32)28(38)21-27(20-23-11-13-26(33)14-12-23)35-29(39)24-8-7-17-34-22-24;/h11-14,24-25,27,34H,4-10,15-22H2,1-3H3,(H,35,39)(H,36,40);1H/t24-,27+;/m0./s1
InChIKeyVPLMQPBIDLSQLD-LHIMUUITSA-N
XLogP5.28
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.68
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-tert-butyl-1-[(3R)-4-(4-chlorophenyl)-3-[[(3S)-piperidine-3-carbonyl]amino]butanoyl]-4-cyclohexylpiperidine-4-carboxamide;hydrochloride with MolForge

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Related Compounds

(2R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-methylpiperazine-2-carboxamide
CID 10120800
N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-chlorophenyl)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 142941587
N-tert-butyl-4-cyclohexyl-1-[(2R)-3-(4-fluorophenyl)-2-methylpropanoyl]piperidine-4-carboxamide
CID 59877493
N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4,5-bis(ethenyl)-1,2,3,6-tetrahydropyridine-2-carboxamide;ethane
CID 142031635
N-tert-butyl-1-[3-(4-chlorophenyl)-2-[[2-(5,6,7,8-tetrahydropyrido[3,4-b]pyrazin-5-yl)acetyl]amino]propanoyl]-4-cyclohexylpiperidine-4-carboxamide
CID 22949107
(2R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-methylpiperazine-2-carboxamide;dihydrochloride
CID 90664642
(2S)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(cyclobutylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-1-oxopropan-2-yl]-1-methylpiperazine-2-carboxamide
CID 10231671
(2S,5S)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-cyclopropylpiperazine-2-carboxamide;dihydrochloride
CID 45263244
(3S)-N-[1-(4-chlorophenyl)ethyl]piperidine-3-carboxamide
CID 81139439
(3R)-N-[1-(4-chlorophenyl)ethyl]piperidine-3-carboxamide
CID 81139607
N-tert-butyl-1-[(2R)-3-(4-chlorophenyl)-2-[(6-fluoro-4-oxochromene-2-carbonyl)amino]propanoyl]-4-cyclohexylpiperidine-4-carboxamide
CID 58733027
N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3,3-dimethylpiperazine-1-carboxamide
CID 10053790

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-[(3R)-4-(4-chlorophenyl)-3-[[(3S)-piperidine-3-carbonyl]amino]butanoyl]-4-cyclohexylpiperidine-4-carboxamide;hydrochloride?
The IUPAC name of N-tert-butyl-1-[(3R)-4-(4-chlorophenyl)-3-[[(3S)-piperidine-3-carbonyl]amino]butanoyl]-4-cyclohexylpiperidine-4-carboxamide;hydrochloride (CID 162330779) is N-tert-butyl-1-[(3R)-4-(4-chlorophenyl)-3-[[(3S)-piperidine-3-carbonyl]amino]butanoyl]-4-cyclohexylpiperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for N-tert-butyl-1-[(3R)-4-(4-chlorophenyl)-3-[[(3S)-piperidine-3-carbonyl]amino]butanoyl]-4-cyclohexylpiperidine-4-carboxamide;hydrochloride?
The canonical SMILES for N-tert-butyl-1-[(3R)-4-(4-chlorophenyl)-3-[[(3S)-piperidine-3-carbonyl]amino]butanoyl]-4-cyclohexylpiperidine-4-carboxamide;hydrochloride is CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)C[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2CCCNC2)CC1.Cl.
What is the InChIKey of N-tert-butyl-1-[(3R)-4-(4-chlorophenyl)-3-[[(3S)-piperidine-3-carbonyl]amino]butanoyl]-4-cyclohexylpiperidine-4-carboxamide;hydrochloride?
The InChIKey is VPLMQPBIDLSQLD-LHIMUUITSA-N. The full InChI is InChI=1S/C32H49ClN4O3.ClH/c1-31(2,3)36-30(40)32(25-9-5-4-6-10-25)15-18-37(19-16-32)28(38)21-27(20-23-11-13-26(33)14-12-23)35-29(39)24-8-7-17-34-22-24;/h11-14,24-25,27,34H,4-10,15-22H2,1-3H3,(H,35,39)(H,36,40);1H/t24-,27+;/m0./s1.
What are the key properties of N-tert-butyl-1-[(3R)-4-(4-chlorophenyl)-3-[[(3S)-piperidine-3-carbonyl]amino]butanoyl]-4-cyclohexylpiperidine-4-carboxamide;hydrochloride?
N-tert-butyl-1-[(3R)-4-(4-chlorophenyl)-3-[[(3S)-piperidine-3-carbonyl]amino]butanoyl]-4-cyclohexylpiperidine-4-carboxamide;hydrochloride has a molecular weight of 609.68 g/mol, XLogP of 5.28, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-[(3R)-4-(4-chlorophenyl)-3-[[(3S)-piperidine-3-carbonyl]amino]butanoyl]-4-cyclohexylpiperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 162330779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).