(1R,2S,3R,4S)-3-[[(3R)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butyl]carbamoyl]-4-methoxycarbonylcyclobutane-1,2-dicarboxylic acid

C30H27Cl2NO9 — CID 70188664

IUPAC(1R,2S,3R,4S)-3-[[(3R)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butyl]carbamoyl]-4-methoxycarbonylcyclobutane-1,2-dicarboxylic acid
SMILESCOC(=O)[C@@H]1[C@H](C(=O)O)[C@@H](C(=O)O)[C@H]1C(=O)NCC[C@@H](Cc1ccc(Cl)c(Cl)c1)OC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C30H27Cl2NO9/c1-41-30(40)25-22(23(27(35)36)24(25)28(37)38)26(34)33-11-10-19(12-15-6-9-20(31)21(32)13-15)42-29(39)18-8-7-16-4-2-3-5-17(16)14-18/h2-9,13-14,19,22-25H,10-12H2,1H3,(H,33,34)(H,35,36)(H,37,38)/t19-,22+,23-,24+,25-/m0/s1
InChIKeyWNXTXIXJLAHWPJ-QHXYIEHISA-N
MW616.45 g/mol
LogP4.24
Rot. Bonds11

About (1R,2S,3R,4S)-3-[[(3R)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butyl]carbamoyl]-4-methoxycarbonylcyclobutane-1,2-dicarboxylic acid

(1R,2S,3R,4S)-3-[[(3R)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butyl]carbamoyl]-4-methoxycarbonylcyclobutane-1,2-dicarboxylic acid (PubChem CID 70188664) has the molecular formula C30H27Cl2NO9 and a molecular weight of 616.45 g/mol. Its IUPAC name is (1R,2S,3R,4S)-3-[[(3R)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butyl]carbamoyl]-4-methoxycarbonylcyclobutane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,4S)-3-[[(3R)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butyl]carbamoyl]-4-methoxycarbonylcyclobutane-1,2-dicarboxylic acid
PubChem CID70188664
Molecular FormulaC30H27Cl2NO9
Molecular Weight616.45 g/mol
Exact Mass615.11
IUPAC Name(1R,2S,3R,4S)-3-[[(3R)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butyl]carbamoyl]-4-methoxycarbonylcyclobutane-1,2-dicarboxylic acid
SMILESCOC(=O)[C@@H]1[C@H](C(=O)O)[C@@H](C(=O)O)[C@H]1C(=O)NCC[C@@H](Cc1ccc(Cl)c(Cl)c1)OC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C30H27Cl2NO9/c1-41-30(40)25-22(23(27(35)36)24(25)28(37)38)26(34)33-11-10-19(12-15-6-9-20(31)21(32)13-15)42-29(39)18-8-7-16-4-2-3-5-17(16)14-18/h2-9,13-14,19,22-25H,10-12H2,1H3,(H,33,34)(H,35,36)(H,37,38)/t19-,22+,23-,24+,25-/m0/s1
InChIKeyWNXTXIXJLAHWPJ-QHXYIEHISA-N
XLogP4.24
TPSA156.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.45
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1R,2S,3R,4S)-3-[[(3R)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butyl]carbamoyl]-4-methoxycarbonylcyclobutane-1,2-dicarboxylic acid with MolForge

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Related Compounds

trans-(1S,3S)-4-[[(3R)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butyl]carbamoyl]cyclobutane-1,2,3-tricarboxylic acid
CID 70187988
cis-(1R,3S)-4-[[(2S,3S)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butan-2-yl]carbamoyl]cyclobutane-1,2,3-tricarboxylic acid
CID 70183934
trans-(1S,3S)-4-[[(2S,3S)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butan-2-yl]carbamoyl]cyclobutane-1,2,3-tricarboxylic acid
CID 70187987
cis-(1R,3S)-4-[[(2S,3R)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butan-2-yl]carbamoyl]cyclobutane-1,2,3-tricarboxylic acid
CID 70183933
(2R)-2-(3,4-dichlorobenzoyl)oxy-3-naphthalen-2-ylpropanoic acid
CID 153297041
[5-[tert-butyl(dimethyl)silyl]oxy-1-naphthalen-2-ylpentan-2-yl] naphthalene-2-carboxylate
CID 153297014
1-phenylethyl naphthalene-2-carboxylate
CID 13356574
(3,4-dichlorophenyl) naphthalene-2-carboxylate
CID 7959552
[1-oxo-1-(propylamino)propan-2-yl] naphthalene-2-carboxylate
CID 18090823
ethane;methyl naphthalene-2-carboxylate
CID 143895262
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] naphthalene-2-carboxylate
CID 7698131
[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] naphthalene-2-carboxylate
CID 9018457

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-3-[[(3R)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butyl]carbamoyl]-4-methoxycarbonylcyclobutane-1,2-dicarboxylic acid?
The IUPAC name of (1R,2S,3R,4S)-3-[[(3R)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butyl]carbamoyl]-4-methoxycarbonylcyclobutane-1,2-dicarboxylic acid (CID 70188664) is (1R,2S,3R,4S)-3-[[(3R)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butyl]carbamoyl]-4-methoxycarbonylcyclobutane-1,2-dicarboxylic acid.
What is the SMILES notation for (1R,2S,3R,4S)-3-[[(3R)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butyl]carbamoyl]-4-methoxycarbonylcyclobutane-1,2-dicarboxylic acid?
The canonical SMILES for (1R,2S,3R,4S)-3-[[(3R)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butyl]carbamoyl]-4-methoxycarbonylcyclobutane-1,2-dicarboxylic acid is COC(=O)[C@@H]1[C@H](C(=O)O)[C@@H](C(=O)O)[C@H]1C(=O)NCC[C@@H](Cc1ccc(Cl)c(Cl)c1)OC(=O)c1ccc2ccccc2c1.
What is the InChIKey of (1R,2S,3R,4S)-3-[[(3R)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butyl]carbamoyl]-4-methoxycarbonylcyclobutane-1,2-dicarboxylic acid?
The InChIKey is WNXTXIXJLAHWPJ-QHXYIEHISA-N. The full InChI is InChI=1S/C30H27Cl2NO9/c1-41-30(40)25-22(23(27(35)36)24(25)28(37)38)26(34)33-11-10-19(12-15-6-9-20(31)21(32)13-15)42-29(39)18-8-7-16-4-2-3-5-17(16)14-18/h2-9,13-14,19,22-25H,10-12H2,1H3,(H,33,34)(H,35,36)(H,37,38)/t19-,22+,23-,24+,25-/m0/s1.
What are the key properties of (1R,2S,3R,4S)-3-[[(3R)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butyl]carbamoyl]-4-methoxycarbonylcyclobutane-1,2-dicarboxylic acid?
(1R,2S,3R,4S)-3-[[(3R)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butyl]carbamoyl]-4-methoxycarbonylcyclobutane-1,2-dicarboxylic acid has a molecular weight of 616.45 g/mol, XLogP of 4.24, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S)-3-[[(3R)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butyl]carbamoyl]-4-methoxycarbonylcyclobutane-1,2-dicarboxylic acid is sourced from PubChem (CID 70188664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).