ethyl 1-[[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoyl]amino]cyclopropane-1-carboxylate

C31H36N2O3 — CID 59617388

IUPACethyl 1-[[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoyl]amino]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(NC(=O)c2ccc([C@H]3CCC[C@H](N[C@H](C)c4cccc5ccccc45)C3)cc2)CC1
InChIInChI=1S/C31H36N2O3/c1-3-36-30(35)31(18-19-31)33-29(34)24-16-14-22(15-17-24)25-10-6-11-26(20-25)32-21(2)27-13-7-9-23-8-4-5-12-28(23)27/h4-5,7-9,12-17,21,25-26,32H,3,6,10-11,18-20H2,1-2H3,(H,33,34)/t21-,25+,26+/m1/s1
InChIKeyMAYHXKSEYHQXTP-NYMACZPPSA-N
MW484.64 g/mol
LogP6.04
Rot. Bonds8

About ethyl 1-[[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoyl]amino]cyclopropane-1-carboxylate

ethyl 1-[[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoyl]amino]cyclopropane-1-carboxylate (PubChem CID 59617388) has the molecular formula C31H36N2O3 and a molecular weight of 484.64 g/mol. Its IUPAC name is ethyl 1-[[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoyl]amino]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoyl]amino]cyclopropane-1-carboxylate
PubChem CID59617388
Molecular FormulaC31H36N2O3
Molecular Weight484.64 g/mol
Exact Mass484.27
IUPAC Nameethyl 1-[[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoyl]amino]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(NC(=O)c2ccc([C@H]3CCC[C@H](N[C@H](C)c4cccc5ccccc45)C3)cc2)CC1
InChIInChI=1S/C31H36N2O3/c1-3-36-30(35)31(18-19-31)33-29(34)24-16-14-22(15-17-24)25-10-6-11-26(20-25)32-21(2)27-13-7-9-23-8-4-5-12-28(23)27/h4-5,7-9,12-17,21,25-26,32H,3,6,10-11,18-20H2,1-2H3,(H,33,34)/t21-,25+,26+/m1/s1
InChIKeyMAYHXKSEYHQXTP-NYMACZPPSA-N
XLogP6.04
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.64
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoyl]amino]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-[[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoyl]amino]cyclopropane-1-carboxylate (CID 59617388) is ethyl 1-[[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoyl]amino]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-[[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoyl]amino]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-[[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoyl]amino]cyclopropane-1-carboxylate is CCOC(=O)C1(NC(=O)c2ccc([C@H]3CCC[C@H](N[C@H](C)c4cccc5ccccc45)C3)cc2)CC1.
What is the InChIKey of ethyl 1-[[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoyl]amino]cyclopropane-1-carboxylate?
The InChIKey is MAYHXKSEYHQXTP-NYMACZPPSA-N. The full InChI is InChI=1S/C31H36N2O3/c1-3-36-30(35)31(18-19-31)33-29(34)24-16-14-22(15-17-24)25-10-6-11-26(20-25)32-21(2)27-13-7-9-23-8-4-5-12-28(23)27/h4-5,7-9,12-17,21,25-26,32H,3,6,10-11,18-20H2,1-2H3,(H,33,34)/t21-,25+,26+/m1/s1.
What are the key properties of ethyl 1-[[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoyl]amino]cyclopropane-1-carboxylate?
ethyl 1-[[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoyl]amino]cyclopropane-1-carboxylate has a molecular weight of 484.64 g/mol, XLogP of 6.04, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoyl]amino]cyclopropane-1-carboxylate is sourced from PubChem (CID 59617388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).