3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-1-[[3-[[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]piperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid

C45H47ClN6O12S2 — CID 167469859

IUPAC3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-1-[[3-[[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]piperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
SMILESCC1(C)C[C@@H](Nc2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3Cl)c2)CCN1S(=O)(=O)Cc1cccc(NC(=O)N2CCC(c3ccc4c(c3)oc(=O)n4C3CCC(=O)NC3=O)CC2)c1
InChIInChI=1S/C45H47ClN6O12S2/c1-45(2)22-31(47-30-8-4-6-28(20-30)39-37(46)38(63-23-36(54)55)40(65-39)42(57)58)15-18-51(45)66(61,62)24-25-5-3-7-29(19-25)48-43(59)50-16-13-26(14-17-50)27-9-10-32-34(21-27)64-44(60)52(32)33-11-12-35(53)49-41(33)56/h3-10,19-21,26,31,33,47H,11-18,22-24H2,1-2H3,(H,48,59)(H,54,55)(H,57,58)(H,49,53,56)/t31-,33?/m0/s1
InChIKeyPWWVYEGJZKEBRH-MOJIJOCKSA-N
MW963.49 g/mol
LogP6.71
Rot. Bonds13

About 3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-1-[[3-[[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]piperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid

3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-1-[[3-[[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]piperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid (PubChem CID 167469859) has the molecular formula C45H47ClN6O12S2 and a molecular weight of 963.49 g/mol. Its IUPAC name is 3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-1-[[3-[[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]piperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-1-[[3-[[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]piperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
PubChem CID167469859
Molecular FormulaC45H47ClN6O12S2
Molecular Weight963.49 g/mol
Exact Mass962.24
IUPAC Name3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-1-[[3-[[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]piperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
SMILESCC1(C)C[C@@H](Nc2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3Cl)c2)CCN1S(=O)(=O)Cc1cccc(NC(=O)N2CCC(c3ccc4c(c3)oc(=O)n4C3CCC(=O)NC3=O)CC2)c1
InChIInChI=1S/C45H47ClN6O12S2/c1-45(2)22-31(47-30-8-4-6-28(20-30)39-37(46)38(63-23-36(54)55)40(65-39)42(57)58)15-18-51(45)66(61,62)24-25-5-3-7-29(19-25)48-43(59)50-16-13-26(14-17-50)27-9-10-32-34(21-27)64-44(60)52(32)33-11-12-35(53)49-41(33)56/h3-10,19-21,26,31,33,47H,11-18,22-24H2,1-2H3,(H,48,59)(H,54,55)(H,57,58)(H,49,53,56)/t31-,33?/m0/s1
InChIKeyPWWVYEGJZKEBRH-MOJIJOCKSA-N
XLogP6.71
TPSA246.89 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500963.49
LogP ≤ 56.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-1-[[3-[[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]piperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-1-[[3-[[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]piperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-1-[[3-[[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]piperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid (CID 167469859) is 3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-1-[[3-[[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]piperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-1-[[3-[[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]piperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-1-[[3-[[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]piperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid is CC1(C)C[C@@H](Nc2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3Cl)c2)CCN1S(=O)(=O)Cc1cccc(NC(=O)N2CCC(c3ccc4c(c3)oc(=O)n4C3CCC(=O)NC3=O)CC2)c1.
What is the InChIKey of 3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-1-[[3-[[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]piperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid?
The InChIKey is PWWVYEGJZKEBRH-MOJIJOCKSA-N. The full InChI is InChI=1S/C45H47ClN6O12S2/c1-45(2)22-31(47-30-8-4-6-28(20-30)39-37(46)38(63-23-36(54)55)40(65-39)42(57)58)15-18-51(45)66(61,62)24-25-5-3-7-29(19-25)48-43(59)50-16-13-26(14-17-50)27-9-10-32-34(21-27)64-44(60)52(32)33-11-12-35(53)49-41(33)56/h3-10,19-21,26,31,33,47H,11-18,22-24H2,1-2H3,(H,48,59)(H,54,55)(H,57,58)(H,49,53,56)/t31-,33?/m0/s1.
What are the key properties of 3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-1-[[3-[[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]piperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid?
3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-1-[[3-[[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]piperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid has a molecular weight of 963.49 g/mol, XLogP of 6.71, 13 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-1-[[3-[[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]piperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 167469859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).