ethyl 1-[(2R)-2-[[(4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]-4-cyclohexylpiperidine-4-carboxylate

C34H49FN2O4 — CID 59914006

IUPACethyl 1-[(2R)-2-[[(4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]-4-cyclohexylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)C2CC[C@@H]3CCCC[C@@H]3C2)CC1
InChIInChI=1S/C34H49FN2O4/c1-2-41-33(40)34(28-10-4-3-5-11-28)18-20-37(21-19-34)32(39)30(22-24-12-16-29(35)17-13-24)36-31(38)27-15-14-25-8-6-7-9-26(25)23-27/h12-13,16-17,25-28,30H,2-11,14-15,18-23H2,1H3,(H,36,38)/t25-,26+,27?,30+/m0/s1
InChIKeyCPXVVYRLHMYKLB-XPQQYQHESA-N
MW568.77 g/mol
LogP6.21
Rot. Bonds8

About ethyl 1-[(2R)-2-[[(4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]-4-cyclohexylpiperidine-4-carboxylate

ethyl 1-[(2R)-2-[[(4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]-4-cyclohexylpiperidine-4-carboxylate (PubChem CID 59914006) has the molecular formula C34H49FN2O4 and a molecular weight of 568.77 g/mol. Its IUPAC name is ethyl 1-[(2R)-2-[[(4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]-4-cyclohexylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2R)-2-[[(4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]-4-cyclohexylpiperidine-4-carboxylate
PubChem CID59914006
Molecular FormulaC34H49FN2O4
Molecular Weight568.77 g/mol
Exact Mass568.37
IUPAC Nameethyl 1-[(2R)-2-[[(4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]-4-cyclohexylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)C2CC[C@@H]3CCCC[C@@H]3C2)CC1
InChIInChI=1S/C34H49FN2O4/c1-2-41-33(40)34(28-10-4-3-5-11-28)18-20-37(21-19-34)32(39)30(22-24-12-16-29(35)17-13-24)36-31(38)27-15-14-25-8-6-7-9-26(25)23-27/h12-13,16-17,25-28,30H,2-11,14-15,18-23H2,1H3,(H,36,38)/t25-,26+,27?,30+/m0/s1
InChIKeyCPXVVYRLHMYKLB-XPQQYQHESA-N
XLogP6.21
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.77
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 1-[(2R)-2-[[(4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]-4-cyclohexylpiperidine-4-carboxylate with MolForge

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Related Compounds

[(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-[3-[4-[3-[bis(3-phenylpropyl)amino]propyl]piperazin-1-yl]propylcarbamoyl]-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate
CID 44456949
[(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethylcarbamoyl]-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate
CID 70691494
[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[benzyl-[2-(benzylamino)-2-oxoethyl]carbamoyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
CID 145965770
[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[benzyl-[2-(butylamino)-2-oxoethyl]carbamoyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
CID 145965776
[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[[2-(benzylamino)-2-oxoethyl]-prop-2-enylcarbamoyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
CID 145973920
[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[[2-(benzylamino)-2-oxoethyl]-propan-2-ylcarbamoyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
CID 145975044
[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[[2-(benzylamino)-2-oxoethyl]-butylcarbamoyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
CID 145977044
[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[benzyl-[2-(tert-butylamino)-2-oxoethyl]carbamoyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
CID 145978108
methyl (2S)-2-[[(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carbonyl]amino]-3-phenylpropanoate
CID 42644663
[(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-[3-[4-[3-[bis[(4-fluorophenyl)methyl]amino]propyl]piperazin-1-yl]propylcarbamoyl]-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate
CID 44457153
methyl 2-[[(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carbonyl]amino]-3-phenylpropanoate
CID 44564489
[(3S)-5-[(1S,4aR,5S,8aR)-5,8a-dimethyl-2-methylidene-5-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] acetate
CID 70692559

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2R)-2-[[(4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]-4-cyclohexylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(2R)-2-[[(4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]-4-cyclohexylpiperidine-4-carboxylate (CID 59914006) is ethyl 1-[(2R)-2-[[(4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]-4-cyclohexylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(2R)-2-[[(4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]-4-cyclohexylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(2R)-2-[[(4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]-4-cyclohexylpiperidine-4-carboxylate is CCOC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)C2CC[C@@H]3CCCC[C@@H]3C2)CC1.
What is the InChIKey of ethyl 1-[(2R)-2-[[(4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]-4-cyclohexylpiperidine-4-carboxylate?
The InChIKey is CPXVVYRLHMYKLB-XPQQYQHESA-N. The full InChI is InChI=1S/C34H49FN2O4/c1-2-41-33(40)34(28-10-4-3-5-11-28)18-20-37(21-19-34)32(39)30(22-24-12-16-29(35)17-13-24)36-31(38)27-15-14-25-8-6-7-9-26(25)23-27/h12-13,16-17,25-28,30H,2-11,14-15,18-23H2,1H3,(H,36,38)/t25-,26+,27?,30+/m0/s1.
What are the key properties of ethyl 1-[(2R)-2-[[(4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]-4-cyclohexylpiperidine-4-carboxylate?
ethyl 1-[(2R)-2-[[(4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]-4-cyclohexylpiperidine-4-carboxylate has a molecular weight of 568.77 g/mol, XLogP of 6.21, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2R)-2-[[(4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]-4-cyclohexylpiperidine-4-carboxylate is sourced from PubChem (CID 59914006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).