trans-(1S,3S)-4-[[(3R)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butyl]carbamoyl]cyclobutane-1,2,3-tricarboxylic acid

C29H25Cl2NO9 — CID 70187988

About trans-(1S,3S)-4-[[(3R)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butyl]carbamoyl]cyclobutane-1,2,3-tricarboxylic acid

trans-(1S,3S)-4-[[(3R)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butyl]carbamoyl]cyclobutane-1,2,3-tricarboxylic acid (PubChem CID 70187988) has the molecular formula C29H25Cl2NO9 and a molecular weight of 602.42 g/mol. Its IUPAC name is trans-(1S,3S)-4-[[(3R)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butyl]carbamoyl]cyclobutane-1,2,3-tricarboxylic acid.

Molecular Properties

• Compound Name: trans-(1S,3S)-4-[[(3R)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butyl]carbamoyl]cyclobutane-1,2,3-tricarboxylic acid
• PubChem CID: 70187988
• Molecular Formula: C29H25Cl2NO9
• Molecular Weight: 602.42 g/mol
• Exact Mass: 601.09
• IUPAC Name: trans-(1S,3S)-4-[[(3R)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butyl]carbamoyl]cyclobutane-1,2,3-tricarboxylic acid
• SMILES: O=C(O[C@@H](CCNC(=O)C1[C@H](C(=O)O)C(C(=O)O)[C@H]1C(=O)O)Cc1ccc(Cl)c(Cl)c1)c1ccc2ccccc2c1
• InChI: InChI=1S/C29H25Cl2NO9/c30-19-8-5-14(12-20(19)31)11-18(41-29(40)17-7-6-15-3-1-2-4-16(15)13-17)9-10-32-25(33)21-22(26(34)35)24(28(38)39)23(21)27(36)37/h1-8,12-13,18,21-24H,9-11H2,(H,32,33)(H,34,35)(H,36,37)(H,38,39)/t18-,21?,22-,23-,24?/m0/s1
• InChIKey: DAADQSGLNMUSMO-CJJDNAFNSA-N
• XLogP: 4.15
• TPSA: 167.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.42
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-4-[[(3R)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butyl]carbamoyl]cyclobutane-1,2,3-tricarboxylic acid?

The IUPAC name of trans-(1S,3S)-4-[[(3R)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butyl]carbamoyl]cyclobutane-1,2,3-tricarboxylic acid (CID 70187988) is trans-(1S,3S)-4-[[(3R)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butyl]carbamoyl]cyclobutane-1,2,3-tricarboxylic acid.

What is the SMILES notation for trans-(1S,3S)-4-[[(3R)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butyl]carbamoyl]cyclobutane-1,2,3-tricarboxylic acid?

The canonical SMILES for trans-(1S,3S)-4-[[(3R)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butyl]carbamoyl]cyclobutane-1,2,3-tricarboxylic acid is O=C(O[C@@H](CCNC(=O)C1[C@H](C(=O)O)C(C(=O)O)[C@H]1C(=O)O)Cc1ccc(Cl)c(Cl)c1)c1ccc2ccccc2c1.

What is the InChIKey of trans-(1S,3S)-4-[[(3R)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butyl]carbamoyl]cyclobutane-1,2,3-tricarboxylic acid?

The InChIKey is DAADQSGLNMUSMO-CJJDNAFNSA-N. The full InChI is InChI=1S/C29H25Cl2NO9/c30-19-8-5-14(12-20(19)31)11-18(41-29(40)17-7-6-15-3-1-2-4-16(15)13-17)9-10-32-25(33)21-22(26(34)35)24(28(38)39)23(21)27(36)37/h1-8,12-13,18,21-24H,9-11H2,(H,32,33)(H,34,35)(H,36,37)(H,38,39)/t18-,21?,22-,23-,24?/m0/s1.

What are the key properties of trans-(1S,3S)-4-[[(3R)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butyl]carbamoyl]cyclobutane-1,2,3-tricarboxylic acid?

trans-(1S,3S)-4-[[(3R)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butyl]carbamoyl]cyclobutane-1,2,3-tricarboxylic acid has a molecular weight of 602.42 g/mol, XLogP of 4.15, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,3S)-4-[[(3R)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butyl]carbamoyl]cyclobutane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 70187988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).