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

C28H25Cl2NO7 — CID 18666691

IUPAC(1S,2S,3S)-3-[[(2S,3R)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butan-2-yl]carbamoyl]cyclobutane-1,2-dicarboxylic acid
SMILESC[C@H](NC(=O)[C@H]1C[C@H](C(=O)O)[C@H]1C(=O)O)[C@@H](Cc1ccc(Cl)c(Cl)c1)OC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C28H25Cl2NO7/c1-14(31-25(32)19-13-20(26(33)34)24(19)27(35)36)23(11-15-6-9-21(29)22(30)10-15)38-28(37)18-8-7-16-4-2-3-5-17(16)12-18/h2-10,12,14,19-20,23-24H,11,13H2,1H3,(H,31,32)(H,33,34)(H,35,36)/t14-,19-,20-,23+,24-/m0/s1
InChIKeyHCFVDSISXGYLGS-DCQMZNLGSA-N
MW558.41 g/mol
LogP4.84
Rot. Bonds9

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

(1S,2S,3S)-3-[[(2S,3R)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butan-2-yl]carbamoyl]cyclobutane-1,2-dicarboxylic acid (PubChem CID 18666691) has the molecular formula C28H25Cl2NO7 and a molecular weight of 558.41 g/mol. Its IUPAC name is (1S,2S,3S)-3-[[(2S,3R)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butan-2-yl]carbamoyl]cyclobutane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(1S,2S,3S)-3-[[(2S,3R)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butan-2-yl]carbamoyl]cyclobutane-1,2-dicarboxylic acid
PubChem CID18666691
Molecular FormulaC28H25Cl2NO7
Molecular Weight558.41 g/mol
Exact Mass557.10
IUPAC Name(1S,2S,3S)-3-[[(2S,3R)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butan-2-yl]carbamoyl]cyclobutane-1,2-dicarboxylic acid
SMILESC[C@H](NC(=O)[C@H]1C[C@H](C(=O)O)[C@H]1C(=O)O)[C@@H](Cc1ccc(Cl)c(Cl)c1)OC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C28H25Cl2NO7/c1-14(31-25(32)19-13-20(26(33)34)24(19)27(35)36)23(11-15-6-9-21(29)22(30)10-15)38-28(37)18-8-7-16-4-2-3-5-17(16)12-18/h2-10,12,14,19-20,23-24H,11,13H2,1H3,(H,31,32)(H,33,34)(H,35,36)/t14-,19-,20-,23+,24-/m0/s1
InChIKeyHCFVDSISXGYLGS-DCQMZNLGSA-N
XLogP4.84
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.41
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S)-3-[[(2S,3R)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butan-2-yl]carbamoyl]cyclobutane-1,2-dicarboxylic acid?
The IUPAC name of (1S,2S,3S)-3-[[(2S,3R)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butan-2-yl]carbamoyl]cyclobutane-1,2-dicarboxylic acid (CID 18666691) is (1S,2S,3S)-3-[[(2S,3R)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butan-2-yl]carbamoyl]cyclobutane-1,2-dicarboxylic acid.
What is the SMILES notation for (1S,2S,3S)-3-[[(2S,3R)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butan-2-yl]carbamoyl]cyclobutane-1,2-dicarboxylic acid?
The canonical SMILES for (1S,2S,3S)-3-[[(2S,3R)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butan-2-yl]carbamoyl]cyclobutane-1,2-dicarboxylic acid is C[C@H](NC(=O)[C@H]1C[C@H](C(=O)O)[C@H]1C(=O)O)[C@@H](Cc1ccc(Cl)c(Cl)c1)OC(=O)c1ccc2ccccc2c1.
What is the InChIKey of (1S,2S,3S)-3-[[(2S,3R)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butan-2-yl]carbamoyl]cyclobutane-1,2-dicarboxylic acid?
The InChIKey is HCFVDSISXGYLGS-DCQMZNLGSA-N. The full InChI is InChI=1S/C28H25Cl2NO7/c1-14(31-25(32)19-13-20(26(33)34)24(19)27(35)36)23(11-15-6-9-21(29)22(30)10-15)38-28(37)18-8-7-16-4-2-3-5-17(16)12-18/h2-10,12,14,19-20,23-24H,11,13H2,1H3,(H,31,32)(H,33,34)(H,35,36)/t14-,19-,20-,23+,24-/m0/s1.
What are the key properties of (1S,2S,3S)-3-[[(2S,3R)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butan-2-yl]carbamoyl]cyclobutane-1,2-dicarboxylic acid?
(1S,2S,3S)-3-[[(2S,3R)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butan-2-yl]carbamoyl]cyclobutane-1,2-dicarboxylic acid has a molecular weight of 558.41 g/mol, XLogP of 4.84, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S)-3-[[(2S,3R)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butan-2-yl]carbamoyl]cyclobutane-1,2-dicarboxylic acid is sourced from PubChem (CID 18666691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).