trans-(1R,3S)-1,2,2-trimethyl-3-[[(2S)-3-naphthalen-2-yl-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]cyclopentane-1-carboxylic acid

C30H33NO5 — CID 59079988

IUPACtrans-(1R,3S)-1,2,2-trimethyl-3-[[(2S)-3-naphthalen-2-yl-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]cyclopentane-1-carboxylic acid
SMILESCC1(C)[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)OCc2ccccc2)CC[C@@]1(C)C(=O)O
InChIInChI=1S/C30H33NO5/c1-29(2)24(15-16-30(29,3)28(34)35)26(32)31-25(27(33)36-19-20-9-5-4-6-10-20)18-21-13-14-22-11-7-8-12-23(22)17-21/h4-14,17,24-25H,15-16,18-19H2,1-3H3,(H,31,32)(H,34,35)/t24-,25+,30+/m1/s1
InChIKeyRRLSLSOIOSECRW-GVQINVNESA-N
MW487.60 g/mol
LogP5.14
Rot. Bonds8

About trans-(1R,3S)-1,2,2-trimethyl-3-[[(2S)-3-naphthalen-2-yl-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]cyclopentane-1-carboxylic acid

trans-(1R,3S)-1,2,2-trimethyl-3-[[(2S)-3-naphthalen-2-yl-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]cyclopentane-1-carboxylic acid (PubChem CID 59079988) has the molecular formula C30H33NO5 and a molecular weight of 487.60 g/mol. Its IUPAC name is trans-(1R,3S)-1,2,2-trimethyl-3-[[(2S)-3-naphthalen-2-yl-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3S)-1,2,2-trimethyl-3-[[(2S)-3-naphthalen-2-yl-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]cyclopentane-1-carboxylic acid
PubChem CID59079988
Molecular FormulaC30H33NO5
Molecular Weight487.60 g/mol
Exact Mass487.24
IUPAC Nametrans-(1R,3S)-1,2,2-trimethyl-3-[[(2S)-3-naphthalen-2-yl-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]cyclopentane-1-carboxylic acid
SMILESCC1(C)[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)OCc2ccccc2)CC[C@@]1(C)C(=O)O
InChIInChI=1S/C30H33NO5/c1-29(2)24(15-16-30(29,3)28(34)35)26(32)31-25(27(33)36-19-20-9-5-4-6-10-20)18-21-13-14-22-11-7-8-12-23(22)17-21/h4-14,17,24-25H,15-16,18-19H2,1-3H3,(H,31,32)(H,34,35)/t24-,25+,30+/m1/s1
InChIKeyRRLSLSOIOSECRW-GVQINVNESA-N
XLogP5.14
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.60
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-1,2,2-trimethyl-3-[[(2S)-3-naphthalen-2-yl-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]cyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1R,3S)-1,2,2-trimethyl-3-[[(2S)-3-naphthalen-2-yl-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]cyclopentane-1-carboxylic acid (CID 59079988) is trans-(1R,3S)-1,2,2-trimethyl-3-[[(2S)-3-naphthalen-2-yl-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3S)-1,2,2-trimethyl-3-[[(2S)-3-naphthalen-2-yl-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3S)-1,2,2-trimethyl-3-[[(2S)-3-naphthalen-2-yl-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]cyclopentane-1-carboxylic acid is CC1(C)[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)OCc2ccccc2)CC[C@@]1(C)C(=O)O.
What is the InChIKey of trans-(1R,3S)-1,2,2-trimethyl-3-[[(2S)-3-naphthalen-2-yl-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]cyclopentane-1-carboxylic acid?
The InChIKey is RRLSLSOIOSECRW-GVQINVNESA-N. The full InChI is InChI=1S/C30H33NO5/c1-29(2)24(15-16-30(29,3)28(34)35)26(32)31-25(27(33)36-19-20-9-5-4-6-10-20)18-21-13-14-22-11-7-8-12-23(22)17-21/h4-14,17,24-25H,15-16,18-19H2,1-3H3,(H,31,32)(H,34,35)/t24-,25+,30+/m1/s1.
What are the key properties of trans-(1R,3S)-1,2,2-trimethyl-3-[[(2S)-3-naphthalen-2-yl-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]cyclopentane-1-carboxylic acid?
trans-(1R,3S)-1,2,2-trimethyl-3-[[(2S)-3-naphthalen-2-yl-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]cyclopentane-1-carboxylic acid has a molecular weight of 487.60 g/mol, XLogP of 5.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-1,2,2-trimethyl-3-[[(2S)-3-naphthalen-2-yl-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 59079988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).