1-tert-butyl-7-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid

C25H30ClN3O5S2 — CID 69123178

IUPAC1-tert-butyl-7-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid
SMILESCC(C)(C)C1c2ccc(N3CC[C@H](NS(=O)(=O)/C=C/c4ccc(Cl)s4)C3=O)cc2CCCN1C(=O)O
InChIInChI=1S/C25H30ClN3O5S2/c1-25(2,3)22-19-8-6-17(15-16(19)5-4-12-29(22)24(31)32)28-13-10-20(23(28)30)27-36(33,34)14-11-18-7-9-21(26)35-18/h6-9,11,14-15,20,22,27H,4-5,10,12-13H2,1-3H3,(H,31,32)/b14-11+/t20-,22?/m0/s1
InChIKeyWPMKKDIQDNPGDF-UOHRNHBQSA-N
MW552.12 g/mol
LogP5.11
Rot. Bonds5

About 1-tert-butyl-7-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid

1-tert-butyl-7-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid (PubChem CID 69123178) has the molecular formula C25H30ClN3O5S2 and a molecular weight of 552.12 g/mol. Its IUPAC name is 1-tert-butyl-7-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-7-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid
PubChem CID69123178
Molecular FormulaC25H30ClN3O5S2
Molecular Weight552.12 g/mol
Exact Mass551.13
IUPAC Name1-tert-butyl-7-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid
SMILESCC(C)(C)C1c2ccc(N3CC[C@H](NS(=O)(=O)/C=C/c4ccc(Cl)s4)C3=O)cc2CCCN1C(=O)O
InChIInChI=1S/C25H30ClN3O5S2/c1-25(2,3)22-19-8-6-17(15-16(19)5-4-12-29(22)24(31)32)28-13-10-20(23(28)30)27-36(33,34)14-11-18-7-9-21(26)35-18/h6-9,11,14-15,20,22,27H,4-5,10,12-13H2,1-3H3,(H,31,32)/b14-11+/t20-,22?/m0/s1
InChIKeyWPMKKDIQDNPGDF-UOHRNHBQSA-N
XLogP5.11
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.12
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-tert-butyl-7-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-7-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid?
The IUPAC name of 1-tert-butyl-7-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid (CID 69123178) is 1-tert-butyl-7-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-7-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid?
The canonical SMILES for 1-tert-butyl-7-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid is CC(C)(C)C1c2ccc(N3CC[C@H](NS(=O)(=O)/C=C/c4ccc(Cl)s4)C3=O)cc2CCCN1C(=O)O.
What is the InChIKey of 1-tert-butyl-7-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid?
The InChIKey is WPMKKDIQDNPGDF-UOHRNHBQSA-N. The full InChI is InChI=1S/C25H30ClN3O5S2/c1-25(2,3)22-19-8-6-17(15-16(19)5-4-12-29(22)24(31)32)28-13-10-20(23(28)30)27-36(33,34)14-11-18-7-9-21(26)35-18/h6-9,11,14-15,20,22,27H,4-5,10,12-13H2,1-3H3,(H,31,32)/b14-11+/t20-,22?/m0/s1.
What are the key properties of 1-tert-butyl-7-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid?
1-tert-butyl-7-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid has a molecular weight of 552.12 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-7-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid is sourced from PubChem (CID 69123178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).