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

C29H25Cl2NO9 — CID 70187987

IUPACtrans-(1S,3S)-4-[[(2S,3S)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butan-2-yl]carbamoyl]cyclobutane-1,2,3-tricarboxylic acid
SMILESC[C@H](NC(=O)C1[C@H](C(=O)O)C(C(=O)O)[C@H]1C(=O)O)[C@H](Cc1ccc(Cl)c(Cl)c1)OC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C29H25Cl2NO9/c1-13(32-25(33)21-22(26(34)35)24(28(38)39)23(21)27(36)37)20(11-14-6-9-18(30)19(31)10-14)41-29(40)17-8-7-15-4-2-3-5-16(15)12-17/h2-10,12-13,20-24H,11H2,1H3,(H,32,33)(H,34,35)(H,36,37)(H,38,39)/t13-,20-,21?,22-,23-,24?/m0/s1
InChIKeyHDYAKSTYRUTHJA-CKFUHCJVSA-N
MW602.42 g/mol
LogP4.15
Rot. Bonds10

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

trans-(1S,3S)-4-[[(2S,3S)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butan-2-yl]carbamoyl]cyclobutane-1,2,3-tricarboxylic acid (PubChem CID 70187987) has the molecular formula C29H25Cl2NO9 and a molecular weight of 602.42 g/mol. Its IUPAC name is trans-(1S,3S)-4-[[(2S,3S)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butan-2-yl]carbamoyl]cyclobutane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-4-[[(2S,3S)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butan-2-yl]carbamoyl]cyclobutane-1,2,3-tricarboxylic acid
PubChem CID70187987
Molecular FormulaC29H25Cl2NO9
Molecular Weight602.42 g/mol
Exact Mass601.09
IUPAC Nametrans-(1S,3S)-4-[[(2S,3S)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butan-2-yl]carbamoyl]cyclobutane-1,2,3-tricarboxylic acid
SMILESC[C@H](NC(=O)C1[C@H](C(=O)O)C(C(=O)O)[C@H]1C(=O)O)[C@H](Cc1ccc(Cl)c(Cl)c1)OC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C29H25Cl2NO9/c1-13(32-25(33)21-22(26(34)35)24(28(38)39)23(21)27(36)37)20(11-14-6-9-18(30)19(31)10-14)41-29(40)17-8-7-15-4-2-3-5-16(15)12-17/h2-10,12-13,20-24H,11H2,1H3,(H,32,33)(H,34,35)(H,36,37)(H,38,39)/t13-,20-,21?,22-,23-,24?/m0/s1
InChIKeyHDYAKSTYRUTHJA-CKFUHCJVSA-N
XLogP4.15
TPSA167.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.42
LogP ≤ 54.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Related Compounds

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
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-[[(3R)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butyl]carbamoyl]cyclobutane-1,2,3-tricarboxylic acid
CID 70187988
(1R,2S,3R,4S)-3-[[(3R)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butyl]carbamoyl]-4-methoxycarbonylcyclobutane-1,2-dicarboxylic acid
CID 70188664
(2R)-2-(3,4-dichlorobenzoyl)oxy-3-naphthalen-2-ylpropanoic acid
CID 153297041
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] naphthalene-2-carboxylate
CID 7698131
1-phenylethyl naphthalene-2-carboxylate
CID 13356574
(3,4-dichlorophenyl) naphthalene-2-carboxylate
CID 7959552
4-[3-(3,4-dichlorophenyl)-2-methylpropyl]-N-(3-methylbutan-2-yl)benzamide
CID 59121250
1,1,1-trifluoropropan-2-yl naphthalene-2-carboxylate
CID 118258856
ethane;methyl naphthalene-2-carboxylate
CID 143895262
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] naphthalene-2-carboxylate
CID 7697782

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-4-[[(2S,3S)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butan-2-yl]carbamoyl]cyclobutane-1,2,3-tricarboxylic acid?
The IUPAC name of 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) is trans-(1S,3S)-4-[[(2S,3S)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butan-2-yl]carbamoyl]cyclobutane-1,2,3-tricarboxylic acid.
What is the SMILES notation for trans-(1S,3S)-4-[[(2S,3S)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butan-2-yl]carbamoyl]cyclobutane-1,2,3-tricarboxylic acid?
The canonical SMILES for trans-(1S,3S)-4-[[(2S,3S)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butan-2-yl]carbamoyl]cyclobutane-1,2,3-tricarboxylic acid is C[C@H](NC(=O)C1[C@H](C(=O)O)C(C(=O)O)[C@H]1C(=O)O)[C@H](Cc1ccc(Cl)c(Cl)c1)OC(=O)c1ccc2ccccc2c1.
What is the InChIKey of trans-(1S,3S)-4-[[(2S,3S)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butan-2-yl]carbamoyl]cyclobutane-1,2,3-tricarboxylic acid?
The InChIKey is HDYAKSTYRUTHJA-CKFUHCJVSA-N. The full InChI is InChI=1S/C29H25Cl2NO9/c1-13(32-25(33)21-22(26(34)35)24(28(38)39)23(21)27(36)37)20(11-14-6-9-18(30)19(31)10-14)41-29(40)17-8-7-15-4-2-3-5-16(15)12-17/h2-10,12-13,20-24H,11H2,1H3,(H,32,33)(H,34,35)(H,36,37)(H,38,39)/t13-,20-,21?,22-,23-,24?/m0/s1.
What are the key properties of trans-(1S,3S)-4-[[(2S,3S)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butan-2-yl]carbamoyl]cyclobutane-1,2,3-tricarboxylic acid?
trans-(1S,3S)-4-[[(2S,3S)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butan-2-yl]carbamoyl]cyclobutane-1,2,3-tricarboxylic acid has a molecular weight of 602.42 g/mol, XLogP of 4.15, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-4-[[(2S,3S)-4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butan-2-yl]carbamoyl]cyclobutane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 70187987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).