[(2S)-2-[[(3R)-3-[(3-chlorophenyl)-[2-(ethylamino)-2-oxoethoxy]methyl]piperidine-1-carbonyl]amino]-3-cyclohexylpropyl]-methylcarbamic acid

C28H43ClN4O5 — CID 68715808

IUPAC[(2S)-2-[[(3R)-3-[(3-chlorophenyl)-[2-(ethylamino)-2-oxoethoxy]methyl]piperidine-1-carbonyl]amino]-3-cyclohexylpropyl]-methylcarbamic acid
SMILESCCNC(=O)COC(c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)N[C@@H](CC2CCCCC2)CN(C)C(=O)O)C1
InChIInChI=1S/C28H43ClN4O5/c1-3-30-25(34)19-38-26(21-11-7-13-23(29)16-21)22-12-8-14-33(17-22)27(35)31-24(18-32(2)28(36)37)15-20-9-5-4-6-10-20/h7,11,13,16,20,22,24,26H,3-6,8-10,12,14-15,17-19H2,1-2H3,(H,30,34)(H,31,35)(H,36,37)/t22-,24+,26?/m1/s1
InChIKeyIPHHNWQJTDVLOJ-SAUVGFCRSA-N
MW551.13 g/mol
LogP4.90
Rot. Bonds11

About [(2S)-2-[[(3R)-3-[(3-chlorophenyl)-[2-(ethylamino)-2-oxoethoxy]methyl]piperidine-1-carbonyl]amino]-3-cyclohexylpropyl]-methylcarbamic acid

[(2S)-2-[[(3R)-3-[(3-chlorophenyl)-[2-(ethylamino)-2-oxoethoxy]methyl]piperidine-1-carbonyl]amino]-3-cyclohexylpropyl]-methylcarbamic acid (PubChem CID 68715808) has the molecular formula C28H43ClN4O5 and a molecular weight of 551.13 g/mol. Its IUPAC name is [(2S)-2-[[(3R)-3-[(3-chlorophenyl)-[2-(ethylamino)-2-oxoethoxy]methyl]piperidine-1-carbonyl]amino]-3-cyclohexylpropyl]-methylcarbamic acid.

Molecular Properties

Compound Name[(2S)-2-[[(3R)-3-[(3-chlorophenyl)-[2-(ethylamino)-2-oxoethoxy]methyl]piperidine-1-carbonyl]amino]-3-cyclohexylpropyl]-methylcarbamic acid
PubChem CID68715808
Molecular FormulaC28H43ClN4O5
Molecular Weight551.13 g/mol
Exact Mass550.29
IUPAC Name[(2S)-2-[[(3R)-3-[(3-chlorophenyl)-[2-(ethylamino)-2-oxoethoxy]methyl]piperidine-1-carbonyl]amino]-3-cyclohexylpropyl]-methylcarbamic acid
SMILESCCNC(=O)COC(c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)N[C@@H](CC2CCCCC2)CN(C)C(=O)O)C1
InChIInChI=1S/C28H43ClN4O5/c1-3-30-25(34)19-38-26(21-11-7-13-23(29)16-21)22-12-8-14-33(17-22)27(35)31-24(18-32(2)28(36)37)15-20-9-5-4-6-10-20/h7,11,13,16,20,22,24,26H,3-6,8-10,12,14-15,17-19H2,1-2H3,(H,30,34)(H,31,35)(H,36,37)/t22-,24+,26?/m1/s1
InChIKeyIPHHNWQJTDVLOJ-SAUVGFCRSA-N
XLogP4.90
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.13
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-chlorophenyl)-[2-oxo-2-(propylamino)ethoxy]methyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 68716016
2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl-methylcarbamic acid
CID 69266367
3-[(3-chlorophenyl)-[2-oxo-2-(propan-2-ylamino)ethoxy]methyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 68713678
2-[(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl N-ethylcarbamate
CID 68711863
(3R)-3-[(R)-(3-chlorophenyl)-[2-(2-methoxyethylamino)-2-oxoethoxy]methyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 59201678
tert-butyl (3R)-3-[(3-chlorophenyl)-[2-(ethylamino)-2-oxoethoxy]methyl]piperidine-1-carboxylate
CID 59201433
2-[(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid
CID 68710025
(3R)-3-[(R)-(3-chlorophenyl)-[3-oxo-3-(propylamino)propoxy]methyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 59201547
2-[(3-chlorophenyl)-[1-[[1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl carbamate
CID 68712445
2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(dimethylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl hexa-1,3,5-triynyl carbonate
CID 59201538
(3R)-3-[(R)-(3-chlorophenyl)-(3-ethoxypropoxy)methyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 67189405
methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cycloheptyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
CID 59201444

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(3R)-3-[(3-chlorophenyl)-[2-(ethylamino)-2-oxoethoxy]methyl]piperidine-1-carbonyl]amino]-3-cyclohexylpropyl]-methylcarbamic acid?
The IUPAC name of [(2S)-2-[[(3R)-3-[(3-chlorophenyl)-[2-(ethylamino)-2-oxoethoxy]methyl]piperidine-1-carbonyl]amino]-3-cyclohexylpropyl]-methylcarbamic acid (CID 68715808) is [(2S)-2-[[(3R)-3-[(3-chlorophenyl)-[2-(ethylamino)-2-oxoethoxy]methyl]piperidine-1-carbonyl]amino]-3-cyclohexylpropyl]-methylcarbamic acid.
What is the SMILES notation for [(2S)-2-[[(3R)-3-[(3-chlorophenyl)-[2-(ethylamino)-2-oxoethoxy]methyl]piperidine-1-carbonyl]amino]-3-cyclohexylpropyl]-methylcarbamic acid?
The canonical SMILES for [(2S)-2-[[(3R)-3-[(3-chlorophenyl)-[2-(ethylamino)-2-oxoethoxy]methyl]piperidine-1-carbonyl]amino]-3-cyclohexylpropyl]-methylcarbamic acid is CCNC(=O)COC(c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)N[C@@H](CC2CCCCC2)CN(C)C(=O)O)C1.
What is the InChIKey of [(2S)-2-[[(3R)-3-[(3-chlorophenyl)-[2-(ethylamino)-2-oxoethoxy]methyl]piperidine-1-carbonyl]amino]-3-cyclohexylpropyl]-methylcarbamic acid?
The InChIKey is IPHHNWQJTDVLOJ-SAUVGFCRSA-N. The full InChI is InChI=1S/C28H43ClN4O5/c1-3-30-25(34)19-38-26(21-11-7-13-23(29)16-21)22-12-8-14-33(17-22)27(35)31-24(18-32(2)28(36)37)15-20-9-5-4-6-10-20/h7,11,13,16,20,22,24,26H,3-6,8-10,12,14-15,17-19H2,1-2H3,(H,30,34)(H,31,35)(H,36,37)/t22-,24+,26?/m1/s1.
What are the key properties of [(2S)-2-[[(3R)-3-[(3-chlorophenyl)-[2-(ethylamino)-2-oxoethoxy]methyl]piperidine-1-carbonyl]amino]-3-cyclohexylpropyl]-methylcarbamic acid?
[(2S)-2-[[(3R)-3-[(3-chlorophenyl)-[2-(ethylamino)-2-oxoethoxy]methyl]piperidine-1-carbonyl]amino]-3-cyclohexylpropyl]-methylcarbamic acid has a molecular weight of 551.13 g/mol, XLogP of 4.90, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[(3R)-3-[(3-chlorophenyl)-[2-(ethylamino)-2-oxoethoxy]methyl]piperidine-1-carbonyl]amino]-3-cyclohexylpropyl]-methylcarbamic acid is sourced from PubChem (CID 68715808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).