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

C41H53ClN4O5 — CID 159190434

IUPAC(1-chloronaphthalen-2-yl) (3S)-3-[3-[4-(aminomethyl)-3-methoxyphenyl]propanoyl]-4-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]piperazine-1-carboxylate
SMILESCOc1cc(CCC(=O)[C@@H]2CN(C(=O)Oc3ccc4ccccc4c3Cl)CCN2C(=O)[C@@H](CC2CCCCC2)NC2CCCCC2)ccc1CN
InChIInChI=1S/C41H53ClN4O5/c1-50-38-25-29(16-18-31(38)26-43)17-20-36(47)35-27-45(41(49)51-37-21-19-30-12-8-9-15-33(30)39(37)42)22-23-46(35)40(48)34(24-28-10-4-2-5-11-28)44-32-13-6-3-7-14-32/h8-9,12,15-16,18-19,21,25,28,32,34-35,44H,2-7,10-11,13-14,17,20,22-24,26-27,43H2,1H3/t34-,35+/m1/s1
InChIKeyKOABEMLWOXKSOG-GPOMZPHUSA-N
MW717.35 g/mol
LogP7.44
Rot. Bonds12

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

(1-chloronaphthalen-2-yl) (3S)-3-[3-[4-(aminomethyl)-3-methoxyphenyl]propanoyl]-4-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]piperazine-1-carboxylate (PubChem CID 159190434) has the molecular formula C41H53ClN4O5 and a molecular weight of 717.35 g/mol. Its IUPAC name is (1-chloronaphthalen-2-yl) (3S)-3-[3-[4-(aminomethyl)-3-methoxyphenyl]propanoyl]-4-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(1-chloronaphthalen-2-yl) (3S)-3-[3-[4-(aminomethyl)-3-methoxyphenyl]propanoyl]-4-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]piperazine-1-carboxylate
PubChem CID159190434
Molecular FormulaC41H53ClN4O5
Molecular Weight717.35 g/mol
Exact Mass716.37
IUPAC Name(1-chloronaphthalen-2-yl) (3S)-3-[3-[4-(aminomethyl)-3-methoxyphenyl]propanoyl]-4-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]piperazine-1-carboxylate
SMILESCOc1cc(CCC(=O)[C@@H]2CN(C(=O)Oc3ccc4ccccc4c3Cl)CCN2C(=O)[C@@H](CC2CCCCC2)NC2CCCCC2)ccc1CN
InChIInChI=1S/C41H53ClN4O5/c1-50-38-25-29(16-18-31(38)26-43)17-20-36(47)35-27-45(41(49)51-37-21-19-30-12-8-9-15-33(30)39(37)42)22-23-46(35)40(48)34(24-28-10-4-2-5-11-28)44-32-13-6-3-7-14-32/h8-9,12,15-16,18-19,21,25,28,32,34-35,44H,2-7,10-11,13-14,17,20,22-24,26-27,43H2,1H3/t34-,35+/m1/s1
InChIKeyKOABEMLWOXKSOG-GPOMZPHUSA-N
XLogP7.44
TPSA114.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.35
LogP ≤ 57.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

naphthalen-1-yl (3S)-4-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]-3-[3-(4-ethyl-3-methoxyphenyl)propanoyl]piperazine-1-carboxylate
CID 159355823
[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
(3S)-3-[[4-(aminomethyl)phenyl]methylcarbamoyl]-4-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]piperazine-1-carboxylic acid
CID 146257316
(4-methylquinazolin-8-yl) (3S)-4-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate
CID 146263708
(1-chloronaphthalen-2-yl) 4-[6-(methylamino)hexanoyl]-3-(nitrosomethyl)piperazine-1-carboxylate
CID 142354352
3-(3-chloro-4-methoxyphenyl)-N-[(2-methoxynaphthalen-1-yl)methyl]propanamide
CID 55566725
1,2,3,4-tetrahydroisoquinolin-5-yl (3S)-4-[3-cyclohexyl-2-(cyclohexylamino)propanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate
CID 170120032
(2-chloro-3,4-dimethylphenyl) (3S)-4-[(2R)-2-(cyclohexylamino)-6-(propan-2-ylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate
CID 146257564
methyl (2S)-3-cyclohexyl-2-[[2-[1-[3-(3,4-dichlorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]propanoate
CID 139497422
(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

Frequently Asked Questions

What is the IUPAC name of (1-chloronaphthalen-2-yl) (3S)-3-[3-[4-(aminomethyl)-3-methoxyphenyl]propanoyl]-4-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]piperazine-1-carboxylate?
The IUPAC name of (1-chloronaphthalen-2-yl) (3S)-3-[3-[4-(aminomethyl)-3-methoxyphenyl]propanoyl]-4-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]piperazine-1-carboxylate (CID 159190434) is (1-chloronaphthalen-2-yl) (3S)-3-[3-[4-(aminomethyl)-3-methoxyphenyl]propanoyl]-4-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for (1-chloronaphthalen-2-yl) (3S)-3-[3-[4-(aminomethyl)-3-methoxyphenyl]propanoyl]-4-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]piperazine-1-carboxylate?
The canonical SMILES for (1-chloronaphthalen-2-yl) (3S)-3-[3-[4-(aminomethyl)-3-methoxyphenyl]propanoyl]-4-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]piperazine-1-carboxylate is COc1cc(CCC(=O)[C@@H]2CN(C(=O)Oc3ccc4ccccc4c3Cl)CCN2C(=O)[C@@H](CC2CCCCC2)NC2CCCCC2)ccc1CN.
What is the InChIKey of (1-chloronaphthalen-2-yl) (3S)-3-[3-[4-(aminomethyl)-3-methoxyphenyl]propanoyl]-4-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]piperazine-1-carboxylate?
The InChIKey is KOABEMLWOXKSOG-GPOMZPHUSA-N. The full InChI is InChI=1S/C41H53ClN4O5/c1-50-38-25-29(16-18-31(38)26-43)17-20-36(47)35-27-45(41(49)51-37-21-19-30-12-8-9-15-33(30)39(37)42)22-23-46(35)40(48)34(24-28-10-4-2-5-11-28)44-32-13-6-3-7-14-32/h8-9,12,15-16,18-19,21,25,28,32,34-35,44H,2-7,10-11,13-14,17,20,22-24,26-27,43H2,1H3/t34-,35+/m1/s1.
What are the key properties of (1-chloronaphthalen-2-yl) (3S)-3-[3-[4-(aminomethyl)-3-methoxyphenyl]propanoyl]-4-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]piperazine-1-carboxylate?
(1-chloronaphthalen-2-yl) (3S)-3-[3-[4-(aminomethyl)-3-methoxyphenyl]propanoyl]-4-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]piperazine-1-carboxylate has a molecular weight of 717.35 g/mol, XLogP of 7.44, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloronaphthalen-2-yl) (3S)-3-[3-[4-(aminomethyl)-3-methoxyphenyl]propanoyl]-4-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 159190434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).