N-[(2S)-1-[(3R)-3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl-ethylamino]-2-methylazetidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide

C31H43N5O4S — CID 70252824

IUPACN-[(2S)-1-[(3R)-3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl-ethylamino]-2-methylazetidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
SMILESCCN(CCNS(=O)(=O)c1cc(C)ccc1C)[C@@H]1CN(C(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)C(C)(C)C)C1C
InChIInChI=1S/C31H43N5O4S/c1-8-35(16-15-32-41(39,40)27-17-20(2)13-14-21(27)3)26-19-36(22(26)4)30(38)28(31(5,6)7)34-29(37)25-18-23-11-9-10-12-24(23)33-25/h9-14,17-18,22,26,28,32-33H,8,15-16,19H2,1-7H3,(H,34,37)/t22?,26-,28-/m1/s1
InChIKeyJCBBDWKRRQTMQO-QNWZRYLWSA-N
MW581.78 g/mol
LogP3.83
Rot. Bonds10

About N-[(2S)-1-[(3R)-3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl-ethylamino]-2-methylazetidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide

N-[(2S)-1-[(3R)-3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl-ethylamino]-2-methylazetidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide (PubChem CID 70252824) has the molecular formula C31H43N5O4S and a molecular weight of 581.78 g/mol. Its IUPAC name is N-[(2S)-1-[(3R)-3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl-ethylamino]-2-methylazetidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(3R)-3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl-ethylamino]-2-methylazetidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
PubChem CID70252824
Molecular FormulaC31H43N5O4S
Molecular Weight581.78 g/mol
Exact Mass581.30
IUPAC NameN-[(2S)-1-[(3R)-3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl-ethylamino]-2-methylazetidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
SMILESCCN(CCNS(=O)(=O)c1cc(C)ccc1C)[C@@H]1CN(C(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)C(C)(C)C)C1C
InChIInChI=1S/C31H43N5O4S/c1-8-35(16-15-32-41(39,40)27-17-20(2)13-14-21(27)3)26-19-36(22(26)4)30(38)28(31(5,6)7)34-29(37)25-18-23-11-9-10-12-24(23)33-25/h9-14,17-18,22,26,28,32-33H,8,15-16,19H2,1-7H3,(H,34,37)/t22?,26-,28-/m1/s1
InChIKeyJCBBDWKRRQTMQO-QNWZRYLWSA-N
XLogP3.83
TPSA114.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.78
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-1-[(3R)-3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl-ethylamino]-2-methylazetidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide 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 N-[(2S)-1-[(3R)-3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl-ethylamino]-2-methylazetidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide?
The IUPAC name of N-[(2S)-1-[(3R)-3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl-ethylamino]-2-methylazetidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide (CID 70252824) is N-[(2S)-1-[(3R)-3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl-ethylamino]-2-methylazetidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(3R)-3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl-ethylamino]-2-methylazetidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[(3R)-3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl-ethylamino]-2-methylazetidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide is CCN(CCNS(=O)(=O)c1cc(C)ccc1C)[C@@H]1CN(C(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)C(C)(C)C)C1C.
What is the InChIKey of N-[(2S)-1-[(3R)-3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl-ethylamino]-2-methylazetidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide?
The InChIKey is JCBBDWKRRQTMQO-QNWZRYLWSA-N. The full InChI is InChI=1S/C31H43N5O4S/c1-8-35(16-15-32-41(39,40)27-17-20(2)13-14-21(27)3)26-19-36(22(26)4)30(38)28(31(5,6)7)34-29(37)25-18-23-11-9-10-12-24(23)33-25/h9-14,17-18,22,26,28,32-33H,8,15-16,19H2,1-7H3,(H,34,37)/t22?,26-,28-/m1/s1.
What are the key properties of N-[(2S)-1-[(3R)-3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl-ethylamino]-2-methylazetidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide?
N-[(2S)-1-[(3R)-3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl-ethylamino]-2-methylazetidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide has a molecular weight of 581.78 g/mol, XLogP of 3.83, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(3R)-3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl-ethylamino]-2-methylazetidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 70252824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).