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

C30H27Cl2NO9 — CID 18666698

IUPACtrans-(1S,3S)-2-[[(2S,3R)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butan-2-yl]carbamoyl]-4-methoxycarbonylcyclobutane-1,3-dicarboxylic acid
SMILESCOC(=O)C1[C@@H](C(=O)O)C(C(=O)N[C@@H](C)[C@@H](Cc2ccc(Cl)c(Cl)c2)OC(=O)c2ccc3ccccc3c2)[C@@H]1C(=O)O
InChIInChI=1S/C30H27Cl2NO9/c1-14(33-26(34)22-23(27(35)36)25(30(40)41-2)24(22)28(37)38)21(12-15-7-10-19(31)20(32)11-15)42-29(39)18-9-8-16-5-3-4-6-17(16)13-18/h3-11,13-14,21-25H,12H2,1-2H3,(H,33,34)(H,35,36)(H,37,38)/t14-,21+,22?,23-,24-,25?/m0/s1
InChIKeyLEBXQAREYKOYCK-OBKKNQOYSA-N
MW616.45 g/mol
LogP4.24
Rot. Bonds10

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

trans-(1S,3S)-2-[[(2S,3R)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butan-2-yl]carbamoyl]-4-methoxycarbonylcyclobutane-1,3-dicarboxylic acid (PubChem CID 18666698) has the molecular formula C30H27Cl2NO9 and a molecular weight of 616.45 g/mol. Its IUPAC name is trans-(1S,3S)-2-[[(2S,3R)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butan-2-yl]carbamoyl]-4-methoxycarbonylcyclobutane-1,3-dicarboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-2-[[(2S,3R)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butan-2-yl]carbamoyl]-4-methoxycarbonylcyclobutane-1,3-dicarboxylic acid
PubChem CID18666698
Molecular FormulaC30H27Cl2NO9
Molecular Weight616.45 g/mol
Exact Mass615.11
IUPAC Nametrans-(1S,3S)-2-[[(2S,3R)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butan-2-yl]carbamoyl]-4-methoxycarbonylcyclobutane-1,3-dicarboxylic acid
SMILESCOC(=O)C1[C@@H](C(=O)O)C(C(=O)N[C@@H](C)[C@@H](Cc2ccc(Cl)c(Cl)c2)OC(=O)c2ccc3ccccc3c2)[C@@H]1C(=O)O
InChIInChI=1S/C30H27Cl2NO9/c1-14(33-26(34)22-23(27(35)36)25(30(40)41-2)24(22)28(37)38)21(12-15-7-10-19(31)20(32)11-15)42-29(39)18-9-8-16-5-3-4-6-17(16)13-18/h3-11,13-14,21-25H,12H2,1-2H3,(H,33,34)(H,35,36)(H,37,38)/t14-,21+,22?,23-,24-,25?/m0/s1
InChIKeyLEBXQAREYKOYCK-OBKKNQOYSA-N
XLogP4.24
TPSA156.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
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 trans-(1S,3S)-2-[[(2S,3R)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butan-2-yl]carbamoyl]-4-methoxycarbonylcyclobutane-1,3-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-2-[[(2S,3R)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butan-2-yl]carbamoyl]-4-methoxycarbonylcyclobutane-1,3-dicarboxylic acid?
The IUPAC name of trans-(1S,3S)-2-[[(2S,3R)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butan-2-yl]carbamoyl]-4-methoxycarbonylcyclobutane-1,3-dicarboxylic acid (CID 18666698) is trans-(1S,3S)-2-[[(2S,3R)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butan-2-yl]carbamoyl]-4-methoxycarbonylcyclobutane-1,3-dicarboxylic acid.
What is the SMILES notation for trans-(1S,3S)-2-[[(2S,3R)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butan-2-yl]carbamoyl]-4-methoxycarbonylcyclobutane-1,3-dicarboxylic acid?
The canonical SMILES for trans-(1S,3S)-2-[[(2S,3R)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butan-2-yl]carbamoyl]-4-methoxycarbonylcyclobutane-1,3-dicarboxylic acid is COC(=O)C1[C@@H](C(=O)O)C(C(=O)N[C@@H](C)[C@@H](Cc2ccc(Cl)c(Cl)c2)OC(=O)c2ccc3ccccc3c2)[C@@H]1C(=O)O.
What is the InChIKey of trans-(1S,3S)-2-[[(2S,3R)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butan-2-yl]carbamoyl]-4-methoxycarbonylcyclobutane-1,3-dicarboxylic acid?
The InChIKey is LEBXQAREYKOYCK-OBKKNQOYSA-N. The full InChI is InChI=1S/C30H27Cl2NO9/c1-14(33-26(34)22-23(27(35)36)25(30(40)41-2)24(22)28(37)38)21(12-15-7-10-19(31)20(32)11-15)42-29(39)18-9-8-16-5-3-4-6-17(16)13-18/h3-11,13-14,21-25H,12H2,1-2H3,(H,33,34)(H,35,36)(H,37,38)/t14-,21+,22?,23-,24-,25?/m0/s1.
What are the key properties of trans-(1S,3S)-2-[[(2S,3R)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butan-2-yl]carbamoyl]-4-methoxycarbonylcyclobutane-1,3-dicarboxylic acid?
trans-(1S,3S)-2-[[(2S,3R)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butan-2-yl]carbamoyl]-4-methoxycarbonylcyclobutane-1,3-dicarboxylic acid has a molecular weight of 616.45 g/mol, XLogP of 4.24, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-2-[[(2S,3R)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butan-2-yl]carbamoyl]-4-methoxycarbonylcyclobutane-1,3-dicarboxylic acid is sourced from PubChem (CID 18666698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).