[(2R)-2-[[(3R)-3-[(1R)-1-(3-chlorophenyl)-1-[2-(methylamino)-2-oxoethoxy]ethyl]piperidine-1-carbonyl]amino]-3-cyclohexylpropyl]-methylcarbamic acid

C28H43ClN4O5 — CID 68716800

IUPAC[(2R)-2-[[(3R)-3-[(1R)-1-(3-chlorophenyl)-1-[2-(methylamino)-2-oxoethoxy]ethyl]piperidine-1-carbonyl]amino]-3-cyclohexylpropyl]-methylcarbamic acid
SMILESCNC(=O)CO[C@@](C)(c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)N[C@H](CC2CCCCC2)CN(C)C(=O)O)C1
InChIInChI=1S/C28H43ClN4O5/c1-28(38-19-25(34)30-2,21-11-7-13-23(29)16-21)22-12-8-14-33(17-22)26(35)31-24(18-32(3)27(36)37)15-20-9-5-4-6-10-20/h7,11,13,16,20,22,24H,4-6,8-10,12,14-15,17-19H2,1-3H3,(H,30,34)(H,31,35)(H,36,37)/t22-,24-,28+/m1/s1
InChIKeyPNCGYCXYIZGFEM-FAHANXHHSA-N
MW551.13 g/mol
LogP4.69
Rot. Bonds10

About [(2R)-2-[[(3R)-3-[(1R)-1-(3-chlorophenyl)-1-[2-(methylamino)-2-oxoethoxy]ethyl]piperidine-1-carbonyl]amino]-3-cyclohexylpropyl]-methylcarbamic acid

[(2R)-2-[[(3R)-3-[(1R)-1-(3-chlorophenyl)-1-[2-(methylamino)-2-oxoethoxy]ethyl]piperidine-1-carbonyl]amino]-3-cyclohexylpropyl]-methylcarbamic acid (PubChem CID 68716800) has the molecular formula C28H43ClN4O5 and a molecular weight of 551.13 g/mol. Its IUPAC name is [(2R)-2-[[(3R)-3-[(1R)-1-(3-chlorophenyl)-1-[2-(methylamino)-2-oxoethoxy]ethyl]piperidine-1-carbonyl]amino]-3-cyclohexylpropyl]-methylcarbamic acid.

Molecular Properties

Compound Name[(2R)-2-[[(3R)-3-[(1R)-1-(3-chlorophenyl)-1-[2-(methylamino)-2-oxoethoxy]ethyl]piperidine-1-carbonyl]amino]-3-cyclohexylpropyl]-methylcarbamic acid
PubChem CID68716800
Molecular FormulaC28H43ClN4O5
Molecular Weight551.13 g/mol
Exact Mass550.29
IUPAC Name[(2R)-2-[[(3R)-3-[(1R)-1-(3-chlorophenyl)-1-[2-(methylamino)-2-oxoethoxy]ethyl]piperidine-1-carbonyl]amino]-3-cyclohexylpropyl]-methylcarbamic acid
SMILESCNC(=O)CO[C@@](C)(c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)N[C@H](CC2CCCCC2)CN(C)C(=O)O)C1
InChIInChI=1S/C28H43ClN4O5/c1-28(38-19-25(34)30-2,21-11-7-13-23(29)16-21)22-12-8-14-33(17-22)26(35)31-24(18-32(3)27(36)37)15-20-9-5-4-6-10-20/h7,11,13,16,20,22,24H,4-6,8-10,12,14-15,17-19H2,1-3H3,(H,30,34)(H,31,35)(H,36,37)/t22-,24-,28+/m1/s1
InChIKeyPNCGYCXYIZGFEM-FAHANXHHSA-N
XLogP4.69
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.13
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-2-[[(3R)-3-[(3-chlorophenyl)-[2-(ethylamino)-2-oxoethoxy]methyl]piperidine-1-carbonyl]amino]-3-cyclohexylpropyl]-methylcarbamic acid
CID 68715808
(3R)-3-[1-(3-chlorophenyl)-5-cyclopropyl-1-hydroxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 67191579
[(2R)-3-cyclohexyl-2-[[(3R)-3-(5-ethoxy-1-hydroxy-1-phenylpentyl)piperidine-1-carbonyl]amino]propyl]-methylcarbamic acid
CID 68709423
methyl N-[2-[(1R)-1-(3-chlorophenyl)-1-[(3R)-1-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]ethoxy]ethyl]carbamate
CID 59201602
[(2S)-3-cyclohexyl-2-[[(3R)-3-(1-fluoro-5-methoxy-1-phenylpentyl)piperidine-1-carbonyl]amino]propyl]-methylcarbamic acid
CID 68704653
(3R)-3-[1-(3-chlorophenyl)-4-cyclopropyl-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 67190797
3-[5-amino-1-(3-chlorophenyl)-1-hydroxy-5-oxopentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 68714483
3-[(1R)-1-(3-chlorophenyl)-1-(2-ethoxy-2-oxoethoxy)ethyl]piperidine-1-carboxylic acid
CID 69266957
2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl-methylcarbamic acid
CID 69266367
methyl N-[(4S)-4-(3-chlorophenyl)-4-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-4-hydroxybutyl]carbamate
CID 46225011
3-[1-(3-chlorophenyl)-1,5-dimethoxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 67191243
(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-(methanesulfinamido)butyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 70327806

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[[(3R)-3-[(1R)-1-(3-chlorophenyl)-1-[2-(methylamino)-2-oxoethoxy]ethyl]piperidine-1-carbonyl]amino]-3-cyclohexylpropyl]-methylcarbamic acid?
The IUPAC name of [(2R)-2-[[(3R)-3-[(1R)-1-(3-chlorophenyl)-1-[2-(methylamino)-2-oxoethoxy]ethyl]piperidine-1-carbonyl]amino]-3-cyclohexylpropyl]-methylcarbamic acid (CID 68716800) is [(2R)-2-[[(3R)-3-[(1R)-1-(3-chlorophenyl)-1-[2-(methylamino)-2-oxoethoxy]ethyl]piperidine-1-carbonyl]amino]-3-cyclohexylpropyl]-methylcarbamic acid.
What is the SMILES notation for [(2R)-2-[[(3R)-3-[(1R)-1-(3-chlorophenyl)-1-[2-(methylamino)-2-oxoethoxy]ethyl]piperidine-1-carbonyl]amino]-3-cyclohexylpropyl]-methylcarbamic acid?
The canonical SMILES for [(2R)-2-[[(3R)-3-[(1R)-1-(3-chlorophenyl)-1-[2-(methylamino)-2-oxoethoxy]ethyl]piperidine-1-carbonyl]amino]-3-cyclohexylpropyl]-methylcarbamic acid is CNC(=O)CO[C@@](C)(c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)N[C@H](CC2CCCCC2)CN(C)C(=O)O)C1.
What is the InChIKey of [(2R)-2-[[(3R)-3-[(1R)-1-(3-chlorophenyl)-1-[2-(methylamino)-2-oxoethoxy]ethyl]piperidine-1-carbonyl]amino]-3-cyclohexylpropyl]-methylcarbamic acid?
The InChIKey is PNCGYCXYIZGFEM-FAHANXHHSA-N. The full InChI is InChI=1S/C28H43ClN4O5/c1-28(38-19-25(34)30-2,21-11-7-13-23(29)16-21)22-12-8-14-33(17-22)26(35)31-24(18-32(3)27(36)37)15-20-9-5-4-6-10-20/h7,11,13,16,20,22,24H,4-6,8-10,12,14-15,17-19H2,1-3H3,(H,30,34)(H,31,35)(H,36,37)/t22-,24-,28+/m1/s1.
What are the key properties of [(2R)-2-[[(3R)-3-[(1R)-1-(3-chlorophenyl)-1-[2-(methylamino)-2-oxoethoxy]ethyl]piperidine-1-carbonyl]amino]-3-cyclohexylpropyl]-methylcarbamic acid?
[(2R)-2-[[(3R)-3-[(1R)-1-(3-chlorophenyl)-1-[2-(methylamino)-2-oxoethoxy]ethyl]piperidine-1-carbonyl]amino]-3-cyclohexylpropyl]-methylcarbamic acid has a molecular weight of 551.13 g/mol, XLogP of 4.69, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[[(3R)-3-[(1R)-1-(3-chlorophenyl)-1-[2-(methylamino)-2-oxoethoxy]ethyl]piperidine-1-carbonyl]amino]-3-cyclohexylpropyl]-methylcarbamic acid is sourced from PubChem (CID 68716800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).