cis-(1S,2R)-2-[(1S)-1-[1-[di(propan-2-yl)carbamoyl]naphthalen-2-yl]ethoxy]carbonylcyclohexane-1-carboxylic acid

C27H35NO5 — CID 11351488

IUPACcis-(1S,2R)-2-[(1S)-1-[1-[di(propan-2-yl)carbamoyl]naphthalen-2-yl]ethoxy]carbonylcyclohexane-1-carboxylic acid
SMILESCC(C)N(C(=O)c1c([C@H](C)OC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)ccc2ccccc12)C(C)C
InChIInChI=1S/C27H35NO5/c1-16(2)28(17(3)4)25(29)24-20(15-14-19-10-6-7-11-21(19)24)18(5)33-27(32)23-13-9-8-12-22(23)26(30)31/h6-7,10-11,14-18,22-23H,8-9,12-13H2,1-5H3,(H,30,31)/t18-,22-,23+/m0/s1
InChIKeyMPNKLTUWHJTQEP-OFAXGOBFSA-N
MW453.58 g/mol
LogP5.59
Rot. Bonds7

About cis-(1S,2R)-2-[(1S)-1-[1-[di(propan-2-yl)carbamoyl]naphthalen-2-yl]ethoxy]carbonylcyclohexane-1-carboxylic acid

cis-(1S,2R)-2-[(1S)-1-[1-[di(propan-2-yl)carbamoyl]naphthalen-2-yl]ethoxy]carbonylcyclohexane-1-carboxylic acid (PubChem CID 11351488) has the molecular formula C27H35NO5 and a molecular weight of 453.58 g/mol. Its IUPAC name is cis-(1S,2R)-2-[(1S)-1-[1-[di(propan-2-yl)carbamoyl]naphthalen-2-yl]ethoxy]carbonylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[(1S)-1-[1-[di(propan-2-yl)carbamoyl]naphthalen-2-yl]ethoxy]carbonylcyclohexane-1-carboxylic acid
PubChem CID11351488
Molecular FormulaC27H35NO5
Molecular Weight453.58 g/mol
Exact Mass453.25
IUPAC Namecis-(1S,2R)-2-[(1S)-1-[1-[di(propan-2-yl)carbamoyl]naphthalen-2-yl]ethoxy]carbonylcyclohexane-1-carboxylic acid
SMILESCC(C)N(C(=O)c1c([C@H](C)OC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)ccc2ccccc12)C(C)C
InChIInChI=1S/C27H35NO5/c1-16(2)28(17(3)4)25(29)24-20(15-14-19-10-6-7-11-21(19)24)18(5)33-27(32)23-13-9-8-12-22(23)26(30)31/h6-7,10-11,14-18,22-23H,8-9,12-13H2,1-5H3,(H,30,31)/t18-,22-,23+/m0/s1
InChIKeyMPNKLTUWHJTQEP-OFAXGOBFSA-N
XLogP5.59
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.58
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[(1S)-1-[1-[di(propan-2-yl)carbamoyl]naphthalen-2-yl]ethoxy]carbonylcyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[(1S)-1-[1-[di(propan-2-yl)carbamoyl]naphthalen-2-yl]ethoxy]carbonylcyclohexane-1-carboxylic acid (CID 11351488) is cis-(1S,2R)-2-[(1S)-1-[1-[di(propan-2-yl)carbamoyl]naphthalen-2-yl]ethoxy]carbonylcyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[(1S)-1-[1-[di(propan-2-yl)carbamoyl]naphthalen-2-yl]ethoxy]carbonylcyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[(1S)-1-[1-[di(propan-2-yl)carbamoyl]naphthalen-2-yl]ethoxy]carbonylcyclohexane-1-carboxylic acid is CC(C)N(C(=O)c1c([C@H](C)OC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)ccc2ccccc12)C(C)C.
What is the InChIKey of cis-(1S,2R)-2-[(1S)-1-[1-[di(propan-2-yl)carbamoyl]naphthalen-2-yl]ethoxy]carbonylcyclohexane-1-carboxylic acid?
The InChIKey is MPNKLTUWHJTQEP-OFAXGOBFSA-N. The full InChI is InChI=1S/C27H35NO5/c1-16(2)28(17(3)4)25(29)24-20(15-14-19-10-6-7-11-21(19)24)18(5)33-27(32)23-13-9-8-12-22(23)26(30)31/h6-7,10-11,14-18,22-23H,8-9,12-13H2,1-5H3,(H,30,31)/t18-,22-,23+/m0/s1.
What are the key properties of cis-(1S,2R)-2-[(1S)-1-[1-[di(propan-2-yl)carbamoyl]naphthalen-2-yl]ethoxy]carbonylcyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-[(1S)-1-[1-[di(propan-2-yl)carbamoyl]naphthalen-2-yl]ethoxy]carbonylcyclohexane-1-carboxylic acid has a molecular weight of 453.58 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[(1S)-1-[1-[di(propan-2-yl)carbamoyl]naphthalen-2-yl]ethoxy]carbonylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 11351488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).