(2S)-3-[3-(1,3-benzodioxol-5-yl)-5-[3-[(1S,3S)-2-carboxy-4-(2,3-dihydro-1H-inden-2-yloxycarbonyl)-3-(2-methoxyphenyl)cyclobutyl]-4-methoxyphenyl]phenoxy]carbonyl-2,4-diphenylcyclobutane-1-carboxylic acid

C60H50O12 — CID 167007110

IUPAC(2S)-3-[3-(1,3-benzodioxol-5-yl)-5-[3-[(1S,3S)-2-carboxy-4-(2,3-dihydro-1H-inden-2-yloxycarbonyl)-3-(2-methoxyphenyl)cyclobutyl]-4-methoxyphenyl]phenoxy]carbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
SMILESCOc1ccccc1[C@H]1C(C(=O)O)[C@H](c2cc(-c3cc(OC(=O)C4C(c5ccccc5)C(C(=O)O)[C@@H]4c4ccccc4)cc(-c4ccc5c(c4)OCO5)c3)ccc2OC)C1C(=O)OC1Cc2ccccc2C1
InChIInChI=1S/C60H50O12/c1-67-45-20-12-11-19-43(45)51-54(58(63)64)52(56(51)60(66)71-41-26-35-17-9-10-18-36(35)27-41)44-30-37(21-23-46(44)68-2)39-25-40(38-22-24-47-48(31-38)70-32-69-47)29-42(28-39)72-59(65)55-49(33-13-5-3-6-14-33)53(57(61)62)50(55)34-15-7-4-8-16-34/h3-25,28-31,41,49-56H,26-27,32H2,1-2H3,(H,61,62)(H,63,64)/t49-,50?,51-,52-,53?,54?,55?,56?/m0/s1
InChIKeyLVCHNOGPLSTWDM-QOLCOISASA-N
MW963.05 g/mol
LogP10.48
Rot. Bonds14

About (2S)-3-[3-(1,3-benzodioxol-5-yl)-5-[3-[(1S,3S)-2-carboxy-4-(2,3-dihydro-1H-inden-2-yloxycarbonyl)-3-(2-methoxyphenyl)cyclobutyl]-4-methoxyphenyl]phenoxy]carbonyl-2,4-diphenylcyclobutane-1-carboxylic acid

(2S)-3-[3-(1,3-benzodioxol-5-yl)-5-[3-[(1S,3S)-2-carboxy-4-(2,3-dihydro-1H-inden-2-yloxycarbonyl)-3-(2-methoxyphenyl)cyclobutyl]-4-methoxyphenyl]phenoxy]carbonyl-2,4-diphenylcyclobutane-1-carboxylic acid (PubChem CID 167007110) has the molecular formula C60H50O12 and a molecular weight of 963.05 g/mol. Its IUPAC name is (2S)-3-[3-(1,3-benzodioxol-5-yl)-5-[3-[(1S,3S)-2-carboxy-4-(2,3-dihydro-1H-inden-2-yloxycarbonyl)-3-(2-methoxyphenyl)cyclobutyl]-4-methoxyphenyl]phenoxy]carbonyl-2,4-diphenylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-3-[3-(1,3-benzodioxol-5-yl)-5-[3-[(1S,3S)-2-carboxy-4-(2,3-dihydro-1H-inden-2-yloxycarbonyl)-3-(2-methoxyphenyl)cyclobutyl]-4-methoxyphenyl]phenoxy]carbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
PubChem CID167007110
Molecular FormulaC60H50O12
Molecular Weight963.05 g/mol
Exact Mass962.33
IUPAC Name(2S)-3-[3-(1,3-benzodioxol-5-yl)-5-[3-[(1S,3S)-2-carboxy-4-(2,3-dihydro-1H-inden-2-yloxycarbonyl)-3-(2-methoxyphenyl)cyclobutyl]-4-methoxyphenyl]phenoxy]carbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
SMILESCOc1ccccc1[C@H]1C(C(=O)O)[C@H](c2cc(-c3cc(OC(=O)C4C(c5ccccc5)C(C(=O)O)[C@@H]4c4ccccc4)cc(-c4ccc5c(c4)OCO5)c3)ccc2OC)C1C(=O)OC1Cc2ccccc2C1
InChIInChI=1S/C60H50O12/c1-67-45-20-12-11-19-43(45)51-54(58(63)64)52(56(51)60(66)71-41-26-35-17-9-10-18-36(35)27-41)44-30-37(21-23-46(44)68-2)39-25-40(38-22-24-47-48(31-38)70-32-69-47)29-42(28-39)72-59(65)55-49(33-13-5-3-6-14-33)53(57(61)62)50(55)34-15-7-4-8-16-34/h3-25,28-31,41,49-56H,26-27,32H2,1-2H3,(H,61,62)(H,63,64)/t49-,50?,51-,52-,53?,54?,55?,56?/m0/s1
InChIKeyLVCHNOGPLSTWDM-QOLCOISASA-N
XLogP10.48
TPSA164.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.05
LogP ≤ 510.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2S)-3-[3-(1,3-benzodioxol-5-yl)-5-[3-[(1S,3S)-2-carboxy-4-(2,3-dihydro-1H-inden-2-yloxycarbonyl)-3-(2-methoxyphenyl)cyclobutyl]-4-methoxyphenyl]phenoxy]carbonyl-2,4-diphenylcyclobutane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-(1,3-benzodioxol-5-yl)-5-[3-[(1S,3S)-2-carboxy-4-(2,3-dihydro-1H-inden-2-yloxycarbonyl)-3-(2-methoxyphenyl)cyclobutyl]-4-methoxyphenyl]phenoxy]carbonyl-2,4-diphenylcyclobutane-1-carboxylic acid?
The IUPAC name of (2S)-3-[3-(1,3-benzodioxol-5-yl)-5-[3-[(1S,3S)-2-carboxy-4-(2,3-dihydro-1H-inden-2-yloxycarbonyl)-3-(2-methoxyphenyl)cyclobutyl]-4-methoxyphenyl]phenoxy]carbonyl-2,4-diphenylcyclobutane-1-carboxylic acid (CID 167007110) is (2S)-3-[3-(1,3-benzodioxol-5-yl)-5-[3-[(1S,3S)-2-carboxy-4-(2,3-dihydro-1H-inden-2-yloxycarbonyl)-3-(2-methoxyphenyl)cyclobutyl]-4-methoxyphenyl]phenoxy]carbonyl-2,4-diphenylcyclobutane-1-carboxylic acid.
What is the SMILES notation for (2S)-3-[3-(1,3-benzodioxol-5-yl)-5-[3-[(1S,3S)-2-carboxy-4-(2,3-dihydro-1H-inden-2-yloxycarbonyl)-3-(2-methoxyphenyl)cyclobutyl]-4-methoxyphenyl]phenoxy]carbonyl-2,4-diphenylcyclobutane-1-carboxylic acid?
The canonical SMILES for (2S)-3-[3-(1,3-benzodioxol-5-yl)-5-[3-[(1S,3S)-2-carboxy-4-(2,3-dihydro-1H-inden-2-yloxycarbonyl)-3-(2-methoxyphenyl)cyclobutyl]-4-methoxyphenyl]phenoxy]carbonyl-2,4-diphenylcyclobutane-1-carboxylic acid is COc1ccccc1[C@H]1C(C(=O)O)[C@H](c2cc(-c3cc(OC(=O)C4C(c5ccccc5)C(C(=O)O)[C@@H]4c4ccccc4)cc(-c4ccc5c(c4)OCO5)c3)ccc2OC)C1C(=O)OC1Cc2ccccc2C1.
What is the InChIKey of (2S)-3-[3-(1,3-benzodioxol-5-yl)-5-[3-[(1S,3S)-2-carboxy-4-(2,3-dihydro-1H-inden-2-yloxycarbonyl)-3-(2-methoxyphenyl)cyclobutyl]-4-methoxyphenyl]phenoxy]carbonyl-2,4-diphenylcyclobutane-1-carboxylic acid?
The InChIKey is LVCHNOGPLSTWDM-QOLCOISASA-N. The full InChI is InChI=1S/C60H50O12/c1-67-45-20-12-11-19-43(45)51-54(58(63)64)52(56(51)60(66)71-41-26-35-17-9-10-18-36(35)27-41)44-30-37(21-23-46(44)68-2)39-25-40(38-22-24-47-48(31-38)70-32-69-47)29-42(28-39)72-59(65)55-49(33-13-5-3-6-14-33)53(57(61)62)50(55)34-15-7-4-8-16-34/h3-25,28-31,41,49-56H,26-27,32H2,1-2H3,(H,61,62)(H,63,64)/t49-,50?,51-,52-,53?,54?,55?,56?/m0/s1.
What are the key properties of (2S)-3-[3-(1,3-benzodioxol-5-yl)-5-[3-[(1S,3S)-2-carboxy-4-(2,3-dihydro-1H-inden-2-yloxycarbonyl)-3-(2-methoxyphenyl)cyclobutyl]-4-methoxyphenyl]phenoxy]carbonyl-2,4-diphenylcyclobutane-1-carboxylic acid?
(2S)-3-[3-(1,3-benzodioxol-5-yl)-5-[3-[(1S,3S)-2-carboxy-4-(2,3-dihydro-1H-inden-2-yloxycarbonyl)-3-(2-methoxyphenyl)cyclobutyl]-4-methoxyphenyl]phenoxy]carbonyl-2,4-diphenylcyclobutane-1-carboxylic acid has a molecular weight of 963.05 g/mol, XLogP of 10.48, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3-(1,3-benzodioxol-5-yl)-5-[3-[(1S,3S)-2-carboxy-4-(2,3-dihydro-1H-inden-2-yloxycarbonyl)-3-(2-methoxyphenyl)cyclobutyl]-4-methoxyphenyl]phenoxy]carbonyl-2,4-diphenylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 167007110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).