(3R)-1-(3,4-dimethylphenyl)-5-oxo-N-(6-oxo-5-propan-2-ylbenzo[b][1,4]benzothiazepin-2-yl)pyrrolidine-3-carboxamide

C29H29N3O3S — CID 92719622

IUPAC(3R)-1-(3,4-dimethylphenyl)-5-oxo-N-(6-oxo-5-propan-2-ylbenzo[b][1,4]benzothiazepin-2-yl)pyrrolidine-3-carboxamide
SMILESCc1ccc(N2C[C@H](C(=O)Nc3ccc4c(c3)Sc3ccccc3C(=O)N4C(C)C)CC2=O)cc1C
InChIInChI=1S/C29H29N3O3S/c1-17(2)32-24-12-10-21(15-26(24)36-25-8-6-5-7-23(25)29(32)35)30-28(34)20-14-27(33)31(16-20)22-11-9-18(3)19(4)13-22/h5-13,15,17,20H,14,16H2,1-4H3,(H,30,34)/t20-/m1/s1
InChIKeyXOBWOYGZHNOSNH-HXUWFJFHSA-N
MW499.64 g/mol
LogP5.81
Rot. Bonds4

About (3R)-1-(3,4-dimethylphenyl)-5-oxo-N-(6-oxo-5-propan-2-ylbenzo[b][1,4]benzothiazepin-2-yl)pyrrolidine-3-carboxamide

(3R)-1-(3,4-dimethylphenyl)-5-oxo-N-(6-oxo-5-propan-2-ylbenzo[b][1,4]benzothiazepin-2-yl)pyrrolidine-3-carboxamide (PubChem CID 92719622) has the molecular formula C29H29N3O3S and a molecular weight of 499.64 g/mol. Its IUPAC name is (3R)-1-(3,4-dimethylphenyl)-5-oxo-N-(6-oxo-5-propan-2-ylbenzo[b][1,4]benzothiazepin-2-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(3,4-dimethylphenyl)-5-oxo-N-(6-oxo-5-propan-2-ylbenzo[b][1,4]benzothiazepin-2-yl)pyrrolidine-3-carboxamide
PubChem CID92719622
Molecular FormulaC29H29N3O3S
Molecular Weight499.64 g/mol
Exact Mass499.19
IUPAC Name(3R)-1-(3,4-dimethylphenyl)-5-oxo-N-(6-oxo-5-propan-2-ylbenzo[b][1,4]benzothiazepin-2-yl)pyrrolidine-3-carboxamide
SMILESCc1ccc(N2C[C@H](C(=O)Nc3ccc4c(c3)Sc3ccccc3C(=O)N4C(C)C)CC2=O)cc1C
InChIInChI=1S/C29H29N3O3S/c1-17(2)32-24-12-10-21(15-26(24)36-25-8-6-5-7-23(25)29(32)35)30-28(34)20-14-27(33)31(16-20)22-11-9-18(3)19(4)13-22/h5-13,15,17,20H,14,16H2,1-4H3,(H,30,34)/t20-/m1/s1
InChIKeyXOBWOYGZHNOSNH-HXUWFJFHSA-N
XLogP5.81
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.64
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-(3,4-dimethylphenyl)-5-oxo-N-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 9393411
(3S)-1-(3,4-dimethylphenyl)-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 40977070
(3S)-N-(3,4-dimethylphenyl)-5-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 93018282
1-(3,4-dimethylphenyl)-5-oxo-N-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide
CID 113186155
N-(3-chlorophenyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 2931278
(3S)-N-(3-acetamidophenyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7438889
(3S)-N-(3,4-dimethylphenyl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 719074
(3S)-1-(3,4-dimethylphenyl)-N-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9393016
(3S)-N-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 680186
(3S)-N-(3,4-dimethylphenyl)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 26915395
1-(3,4-dimethylphenyl)-N-(2-iodophenyl)-5-oxopyrrolidine-3-carboxamide
CID 2948276
(3R)-1-(3,4-dimethylphenyl)-5-oxo-N-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 9392169

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(3,4-dimethylphenyl)-5-oxo-N-(6-oxo-5-propan-2-ylbenzo[b][1,4]benzothiazepin-2-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-(3,4-dimethylphenyl)-5-oxo-N-(6-oxo-5-propan-2-ylbenzo[b][1,4]benzothiazepin-2-yl)pyrrolidine-3-carboxamide (CID 92719622) is (3R)-1-(3,4-dimethylphenyl)-5-oxo-N-(6-oxo-5-propan-2-ylbenzo[b][1,4]benzothiazepin-2-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(3,4-dimethylphenyl)-5-oxo-N-(6-oxo-5-propan-2-ylbenzo[b][1,4]benzothiazepin-2-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-(3,4-dimethylphenyl)-5-oxo-N-(6-oxo-5-propan-2-ylbenzo[b][1,4]benzothiazepin-2-yl)pyrrolidine-3-carboxamide is Cc1ccc(N2C[C@H](C(=O)Nc3ccc4c(c3)Sc3ccccc3C(=O)N4C(C)C)CC2=O)cc1C.
What is the InChIKey of (3R)-1-(3,4-dimethylphenyl)-5-oxo-N-(6-oxo-5-propan-2-ylbenzo[b][1,4]benzothiazepin-2-yl)pyrrolidine-3-carboxamide?
The InChIKey is XOBWOYGZHNOSNH-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H29N3O3S/c1-17(2)32-24-12-10-21(15-26(24)36-25-8-6-5-7-23(25)29(32)35)30-28(34)20-14-27(33)31(16-20)22-11-9-18(3)19(4)13-22/h5-13,15,17,20H,14,16H2,1-4H3,(H,30,34)/t20-/m1/s1.
What are the key properties of (3R)-1-(3,4-dimethylphenyl)-5-oxo-N-(6-oxo-5-propan-2-ylbenzo[b][1,4]benzothiazepin-2-yl)pyrrolidine-3-carboxamide?
(3R)-1-(3,4-dimethylphenyl)-5-oxo-N-(6-oxo-5-propan-2-ylbenzo[b][1,4]benzothiazepin-2-yl)pyrrolidine-3-carboxamide has a molecular weight of 499.64 g/mol, XLogP of 5.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(3,4-dimethylphenyl)-5-oxo-N-(6-oxo-5-propan-2-ylbenzo[b][1,4]benzothiazepin-2-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 92719622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).