naphthalen-1-yl (3S)-4-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]-3-[3-(4-ethyl-3-methoxyphenyl)propanoyl]piperazine-1-carboxylate

C42H55N3O5 — CID 159355823

IUPACnaphthalen-1-yl (3S)-4-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]-3-[3-(4-ethyl-3-methoxyphenyl)propanoyl]piperazine-1-carboxylate
SMILESCCc1ccc(CCC(=O)[C@@H]2CN(C(=O)Oc3cccc4ccccc34)CCN2C(=O)[C@@H](CC2CCCCC2)NC2CCCCC2)cc1OC
InChIInChI=1S/C42H55N3O5/c1-3-32-23-21-31(28-40(32)49-2)22-24-38(46)37-29-44(42(48)50-39-20-12-16-33-15-10-11-19-35(33)39)25-26-45(37)41(47)36(27-30-13-6-4-7-14-30)43-34-17-8-5-9-18-34/h10-12,15-16,19-21,23,28,30,34,36-37,43H,3-9,13-14,17-18,22,24-27,29H2,1-2H3/t36-,37+/m1/s1
InChIKeyPLBHDANLWMEBBF-AARKOHAPSA-N
MW681.92 g/mol
LogP7.89
Rot. Bonds12

About naphthalen-1-yl (3S)-4-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]-3-[3-(4-ethyl-3-methoxyphenyl)propanoyl]piperazine-1-carboxylate

naphthalen-1-yl (3S)-4-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]-3-[3-(4-ethyl-3-methoxyphenyl)propanoyl]piperazine-1-carboxylate (PubChem CID 159355823) has the molecular formula C42H55N3O5 and a molecular weight of 681.92 g/mol. Its IUPAC name is naphthalen-1-yl (3S)-4-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]-3-[3-(4-ethyl-3-methoxyphenyl)propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namenaphthalen-1-yl (3S)-4-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]-3-[3-(4-ethyl-3-methoxyphenyl)propanoyl]piperazine-1-carboxylate
PubChem CID159355823
Molecular FormulaC42H55N3O5
Molecular Weight681.92 g/mol
Exact Mass681.41
IUPAC Namenaphthalen-1-yl (3S)-4-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]-3-[3-(4-ethyl-3-methoxyphenyl)propanoyl]piperazine-1-carboxylate
SMILESCCc1ccc(CCC(=O)[C@@H]2CN(C(=O)Oc3cccc4ccccc34)CCN2C(=O)[C@@H](CC2CCCCC2)NC2CCCCC2)cc1OC
InChIInChI=1S/C42H55N3O5/c1-3-32-23-21-31(28-40(32)49-2)22-24-38(46)37-29-44(42(48)50-39-20-12-16-33-15-10-11-19-35(33)39)25-26-45(37)41(47)36(27-30-13-6-4-7-14-30)43-34-17-8-5-9-18-34/h10-12,15-16,19-21,23,28,30,34,36-37,43H,3-9,13-14,17-18,22,24-27,29H2,1-2H3/t36-,37+/m1/s1
InChIKeyPLBHDANLWMEBBF-AARKOHAPSA-N
XLogP7.89
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.92
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze naphthalen-1-yl (3S)-4-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]-3-[3-(4-ethyl-3-methoxyphenyl)propanoyl]piperazine-1-carboxylate with MolForge

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Related Compounds

(1-chloronaphthalen-2-yl) (3S)-3-[3-[4-(aminomethyl)-3-methoxyphenyl]propanoyl]-4-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]piperazine-1-carboxylate
CID 159190434
[4-(aminomethyl)-2-methoxyphenyl] (3S)-4-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate
CID 159638130
(3S)-3-[[4-(aminomethyl)-3-methoxyphenyl]methylcarbamoyl]-4-[2-(cyclohexylamino)butanoyl]piperazine-1-carboxylic acid
CID 146257365
(4-methylquinazolin-8-yl) (3S)-4-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate
CID 146263708
(3S)-3-[[4-(aminomethyl)phenyl]methylcarbamoyl]-4-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]piperazine-1-carboxylic acid
CID 146257316
1,2,3,4-tetrahydroisoquinolin-5-yl (3S)-4-[3-cyclohexyl-2-(cyclohexylamino)propanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate
CID 170120032
naphthalen-1-yl 3-(3,4,5-trimethoxyphenyl)propanoate
CID 8779641
(2-chlorophenyl) (3S)-4-[(2R)-2-(cyclohexylamino)-2-piperidin-4-ylacetyl]-3-formylpiperazine-1-carboxylate
CID 170120253
N-cyclopentyl-4-(3,4-dimethoxyphenyl)butanamide
CID 110407029
N-cyclododecyl-3-(4-ethoxy-3-methoxyphenyl)propanamide
CID 19221706
N-[N'-[(2R)-1-cyclohexyl-5-(4-fluoro-3-methoxyphenyl)-3-oxopentan-2-yl]carbamimidoyl]-2,3-dihydro-1H-indene-2-carboxamide
CID 160756455
N-(cyclohexylmethyl)-2-naphthalen-1-yloxyacetamide
CID 2504525

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl (3S)-4-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]-3-[3-(4-ethyl-3-methoxyphenyl)propanoyl]piperazine-1-carboxylate?
The IUPAC name of naphthalen-1-yl (3S)-4-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]-3-[3-(4-ethyl-3-methoxyphenyl)propanoyl]piperazine-1-carboxylate (CID 159355823) is naphthalen-1-yl (3S)-4-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]-3-[3-(4-ethyl-3-methoxyphenyl)propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for naphthalen-1-yl (3S)-4-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]-3-[3-(4-ethyl-3-methoxyphenyl)propanoyl]piperazine-1-carboxylate?
The canonical SMILES for naphthalen-1-yl (3S)-4-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]-3-[3-(4-ethyl-3-methoxyphenyl)propanoyl]piperazine-1-carboxylate is CCc1ccc(CCC(=O)[C@@H]2CN(C(=O)Oc3cccc4ccccc34)CCN2C(=O)[C@@H](CC2CCCCC2)NC2CCCCC2)cc1OC.
What is the InChIKey of naphthalen-1-yl (3S)-4-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]-3-[3-(4-ethyl-3-methoxyphenyl)propanoyl]piperazine-1-carboxylate?
The InChIKey is PLBHDANLWMEBBF-AARKOHAPSA-N. The full InChI is InChI=1S/C42H55N3O5/c1-3-32-23-21-31(28-40(32)49-2)22-24-38(46)37-29-44(42(48)50-39-20-12-16-33-15-10-11-19-35(33)39)25-26-45(37)41(47)36(27-30-13-6-4-7-14-30)43-34-17-8-5-9-18-34/h10-12,15-16,19-21,23,28,30,34,36-37,43H,3-9,13-14,17-18,22,24-27,29H2,1-2H3/t36-,37+/m1/s1.
What are the key properties of naphthalen-1-yl (3S)-4-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]-3-[3-(4-ethyl-3-methoxyphenyl)propanoyl]piperazine-1-carboxylate?
naphthalen-1-yl (3S)-4-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]-3-[3-(4-ethyl-3-methoxyphenyl)propanoyl]piperazine-1-carboxylate has a molecular weight of 681.92 g/mol, XLogP of 7.89, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl (3S)-4-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]-3-[3-(4-ethyl-3-methoxyphenyl)propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 159355823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).