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

C46H49ClN6O12S2 — CID 167470047

IUPAC3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-1-[[3-[[2-[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]piperidin-1-yl]acetyl]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)CN2CCC(c3ccc4c(c3)oc(=O)n4C3CCC(=O)NC3=O)CC2)c1
InChIInChI=1S/C46H49ClN6O12S2/c1-46(2)22-32(48-31-8-4-6-29(20-31)41-39(47)40(64-24-38(56)57)42(66-41)44(59)60)15-18-52(46)67(62,63)25-26-5-3-7-30(19-26)49-37(55)23-51-16-13-27(14-17-51)28-9-10-33-35(21-28)65-45(61)53(33)34-11-12-36(54)50-43(34)58/h3-10,19-21,27,32,34,48H,11-18,22-25H2,1-2H3,(H,49,55)(H,56,57)(H,59,60)(H,50,54,58)/t32-,34?/m0/s1
InChIKeyXIVCTXQEWAGEQY-TXEYEHERSA-N
MW977.51 g/mol
LogP6.12
Rot. Bonds15

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

3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-1-[[3-[[2-[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]piperidin-1-yl]acetyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid (PubChem CID 167470047) has the molecular formula C46H49ClN6O12S2 and a molecular weight of 977.51 g/mol. Its IUPAC name is 3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-1-[[3-[[2-[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]piperidin-1-yl]acetyl]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-[[2-[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]piperidin-1-yl]acetyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
PubChem CID167470047
Molecular FormulaC46H49ClN6O12S2
Molecular Weight977.51 g/mol
Exact Mass976.25
IUPAC Name3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-1-[[3-[[2-[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]piperidin-1-yl]acetyl]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)CN2CCC(c3ccc4c(c3)oc(=O)n4C3CCC(=O)NC3=O)CC2)c1
InChIInChI=1S/C46H49ClN6O12S2/c1-46(2)22-32(48-31-8-4-6-29(20-31)41-39(47)40(64-24-38(56)57)42(66-41)44(59)60)15-18-52(46)67(62,63)25-26-5-3-7-30(19-26)49-37(55)23-51-16-13-27(14-17-51)28-9-10-33-35(21-28)65-45(61)53(33)34-11-12-36(54)50-43(34)58/h3-10,19-21,27,32,34,48H,11-18,22-25H2,1-2H3,(H,49,55)(H,56,57)(H,59,60)(H,50,54,58)/t32-,34?/m0/s1
InChIKeyXIVCTXQEWAGEQY-TXEYEHERSA-N
XLogP6.12
TPSA246.89 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500977.51
LogP ≤ 56.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-1-[[3-[[2-[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]piperidin-1-yl]acetyl]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-[[2-[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]piperidin-1-yl]acetyl]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-[[2-[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]piperidin-1-yl]acetyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid (CID 167470047) is 3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-1-[[3-[[2-[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]piperidin-1-yl]acetyl]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-[[2-[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]piperidin-1-yl]acetyl]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-[[2-[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]piperidin-1-yl]acetyl]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)CN2CCC(c3ccc4c(c3)oc(=O)n4C3CCC(=O)NC3=O)CC2)c1.
What is the InChIKey of 3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-1-[[3-[[2-[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]piperidin-1-yl]acetyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid?
The InChIKey is XIVCTXQEWAGEQY-TXEYEHERSA-N. The full InChI is InChI=1S/C46H49ClN6O12S2/c1-46(2)22-32(48-31-8-4-6-29(20-31)41-39(47)40(64-24-38(56)57)42(66-41)44(59)60)15-18-52(46)67(62,63)25-26-5-3-7-30(19-26)49-37(55)23-51-16-13-27(14-17-51)28-9-10-33-35(21-28)65-45(61)53(33)34-11-12-36(54)50-43(34)58/h3-10,19-21,27,32,34,48H,11-18,22-25H2,1-2H3,(H,49,55)(H,56,57)(H,59,60)(H,50,54,58)/t32-,34?/m0/s1.
What are the key properties of 3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-1-[[3-[[2-[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]piperidin-1-yl]acetyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid?
3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-1-[[3-[[2-[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]piperidin-1-yl]acetyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid has a molecular weight of 977.51 g/mol, XLogP of 6.12, 15 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-1-[[3-[[2-[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]piperidin-1-yl]acetyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 167470047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).