1-[(2R)-2-[[(1S,2S)-1-amino-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-3-(4-chlorophenyl)propanoyl]-N-tert-butyl-4-cyclohexylpiperidine-4-carboxamide

C36H49ClN4O3 — CID 10304547

IUPAC1-[(2R)-2-[[(1S,2S)-1-amino-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-3-(4-chlorophenyl)propanoyl]-N-tert-butyl-4-cyclohexylpiperidine-4-carboxamide
SMILESCC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2CCc3ccccc3[C@H]2N)CC1
InChIInChI=1S/C36H49ClN4O3/c1-35(2,3)40-34(44)36(26-10-5-4-6-11-26)19-21-41(22-20-36)33(43)30(23-24-13-16-27(37)17-14-24)39-32(42)29-18-15-25-9-7-8-12-28(25)31(29)38/h7-9,12-14,16-17,26,29-31H,4-6,10-11,15,18-23,38H2,1-3H3,(H,39,42)(H,40,44)/t29-,30+,31+/m0/s1
InChIKeyIFDBWKFSUPQKCA-OJDZSJEKSA-N
MW621.27 g/mol
LogP5.73
Rot. Bonds7

About 1-[(2R)-2-[[(1S,2S)-1-amino-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-3-(4-chlorophenyl)propanoyl]-N-tert-butyl-4-cyclohexylpiperidine-4-carboxamide

1-[(2R)-2-[[(1S,2S)-1-amino-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-3-(4-chlorophenyl)propanoyl]-N-tert-butyl-4-cyclohexylpiperidine-4-carboxamide (PubChem CID 10304547) has the molecular formula C36H49ClN4O3 and a molecular weight of 621.27 g/mol. Its IUPAC name is 1-[(2R)-2-[[(1S,2S)-1-amino-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-3-(4-chlorophenyl)propanoyl]-N-tert-butyl-4-cyclohexylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(2R)-2-[[(1S,2S)-1-amino-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-3-(4-chlorophenyl)propanoyl]-N-tert-butyl-4-cyclohexylpiperidine-4-carboxamide
PubChem CID10304547
Molecular FormulaC36H49ClN4O3
Molecular Weight621.27 g/mol
Exact Mass620.35
IUPAC Name1-[(2R)-2-[[(1S,2S)-1-amino-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-3-(4-chlorophenyl)propanoyl]-N-tert-butyl-4-cyclohexylpiperidine-4-carboxamide
SMILESCC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2CCc3ccccc3[C@H]2N)CC1
InChIInChI=1S/C36H49ClN4O3/c1-35(2,3)40-34(44)36(26-10-5-4-6-11-26)19-21-41(22-20-36)33(43)30(23-24-13-16-27(37)17-14-24)39-32(42)29-18-15-25-9-7-8-12-28(25)31(29)38/h7-9,12-14,16-17,26,29-31H,4-6,10-11,15,18-23,38H2,1-3H3,(H,39,42)(H,40,44)/t29-,30+,31+/m0/s1
InChIKeyIFDBWKFSUPQKCA-OJDZSJEKSA-N
XLogP5.73
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.27
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[(2R)-2-[[(1S,2S)-1-amino-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-3-(4-chlorophenyl)propanoyl]-N-tert-butyl-4-cyclohexylpiperidine-4-carboxamide with MolForge

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Related Compounds

1-[(2R)-2-[[(1R,2R)-1-amino-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-3-(4-chlorophenyl)propanoyl]-N-tert-butyl-4-cyclohexylpiperidine-4-carboxamide
CID 6918849
1-[(2R)-2-[(3-amino-1,2,3,4-tetrahydronaphthalene-2-carbonyl)amino]-3-(4-chlorophenyl)propanoyl]-N-tert-butyl-4-cyclohexylpiperidine-4-carboxamide
CID 44397455
1-[(2R)-2-[(1-amino-2,3-dihydro-1H-indene-2-carbonyl)amino]-3-(4-chlorophenyl)propanoyl]-N-tert-butyl-4-cyclohexylpiperidine-4-carboxamide
CID 10210964
1-[(2R)-2-[[(1S,2S)-1-amino-1-methyl-3,4-dihydro-2H-naphthalene-2-carbonyl]amino]-3-(4-chlorophenyl)propanoyl]-N-tert-butyl-4-cyclohexylpiperidine-4-carboxamide
CID 10282847
N-((R)-3-(4-chlorophenyl)-1-(4-(2-(diethylamino)-1-(2-fluorophenyl)ethyl)piperazin-1-yl)-1-oxopropan-2-yl)-1,1-dimethyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 10283036
N-((R)-3-(4-chlorophenyl)-1-(4-(1-(2-chlorophenyl)-2-(diethylamino)ethyl)piperazin-1-yl)-1-oxopropan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide
CID 10283067
1-[(2R)-2-[(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carbonyl)amino]-3-(4-chlorophenyl)propanoyl]-N-tert-butyl-4-cyclohexylpiperidine-4-carboxamide
CID 10304776
(R)-N-((R)-3-(4-chlorophenyl)-1-(4-(1-((diethylamino)methyl)cyclopentyl)piperazin-1-yl)-1-oxopropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 24886735
N-((R)-3-(4-chlorophenyl)-1-(4-(2-(diethylamino)-1-(2-fluorophenyl)ethyl)piperazin-1-yl)-1-oxopropan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide
CID 44410803
(R)-N-((R)-3-(4-chlorophenyl)-1-(4-(1-cyclopentyl-2-(diethylamino)ethyl)piperazin-1-yl)-1-oxopropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 44412560
(R)-N-((R)-3-(4-chlorophenyl)-1-(4-(1-cyclohexyl-2-(diethylamino)ethyl)piperazin-1-yl)-1-oxopropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 44412561
(R)-N-((R)-3-(4-chlorophenyl)-1-(4-(1-cycloheptyl-2-(diethylamino)ethyl)piperazin-1-yl)-1-oxopropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 44412640

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[[(1S,2S)-1-amino-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-3-(4-chlorophenyl)propanoyl]-N-tert-butyl-4-cyclohexylpiperidine-4-carboxamide?
The IUPAC name of 1-[(2R)-2-[[(1S,2S)-1-amino-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-3-(4-chlorophenyl)propanoyl]-N-tert-butyl-4-cyclohexylpiperidine-4-carboxamide (CID 10304547) is 1-[(2R)-2-[[(1S,2S)-1-amino-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-3-(4-chlorophenyl)propanoyl]-N-tert-butyl-4-cyclohexylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[(2R)-2-[[(1S,2S)-1-amino-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-3-(4-chlorophenyl)propanoyl]-N-tert-butyl-4-cyclohexylpiperidine-4-carboxamide?
The canonical SMILES for 1-[(2R)-2-[[(1S,2S)-1-amino-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-3-(4-chlorophenyl)propanoyl]-N-tert-butyl-4-cyclohexylpiperidine-4-carboxamide is CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2CCc3ccccc3[C@H]2N)CC1.
What is the InChIKey of 1-[(2R)-2-[[(1S,2S)-1-amino-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-3-(4-chlorophenyl)propanoyl]-N-tert-butyl-4-cyclohexylpiperidine-4-carboxamide?
The InChIKey is IFDBWKFSUPQKCA-OJDZSJEKSA-N. The full InChI is InChI=1S/C36H49ClN4O3/c1-35(2,3)40-34(44)36(26-10-5-4-6-11-26)19-21-41(22-20-36)33(43)30(23-24-13-16-27(37)17-14-24)39-32(42)29-18-15-25-9-7-8-12-28(25)31(29)38/h7-9,12-14,16-17,26,29-31H,4-6,10-11,15,18-23,38H2,1-3H3,(H,39,42)(H,40,44)/t29-,30+,31+/m0/s1.
What are the key properties of 1-[(2R)-2-[[(1S,2S)-1-amino-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-3-(4-chlorophenyl)propanoyl]-N-tert-butyl-4-cyclohexylpiperidine-4-carboxamide?
1-[(2R)-2-[[(1S,2S)-1-amino-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-3-(4-chlorophenyl)propanoyl]-N-tert-butyl-4-cyclohexylpiperidine-4-carboxamide has a molecular weight of 621.27 g/mol, XLogP of 5.73, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[[(1S,2S)-1-amino-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-3-(4-chlorophenyl)propanoyl]-N-tert-butyl-4-cyclohexylpiperidine-4-carboxamide is sourced from PubChem (CID 10304547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).