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

C32H45N5O4S — CID 70252825

IUPACN-[(2S)-1-[(3R)-3-[2-[(2,5-dimethylphenyl)sulfonyl-methylamino]ethyl-ethylamino]-2-methylazetidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
SMILESCCN(CCN(C)S(=O)(=O)c1cc(C)ccc1C)[C@@H]1CN(C(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)C(C)(C)C)C1C
InChIInChI=1S/C32H45N5O4S/c1-9-36(17-16-35(8)42(40,41)28-18-21(2)14-15-22(28)3)27-20-37(23(27)4)31(39)29(32(5,6)7)34-30(38)26-19-24-12-10-11-13-25(24)33-26/h10-15,18-19,23,27,29,33H,9,16-17,20H2,1-8H3,(H,34,38)/t23?,27-,29-/m1/s1
InChIKeyMOHDBSYIIIKORP-AVDMRMMTSA-N
MW595.81 g/mol
LogP4.17
Rot. Bonds10

About N-[(2S)-1-[(3R)-3-[2-[(2,5-dimethylphenyl)sulfonyl-methylamino]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)sulfonyl-methylamino]ethyl-ethylamino]-2-methylazetidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide (PubChem CID 70252825) has the molecular formula C32H45N5O4S and a molecular weight of 595.81 g/mol. Its IUPAC name is N-[(2S)-1-[(3R)-3-[2-[(2,5-dimethylphenyl)sulfonyl-methylamino]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)sulfonyl-methylamino]ethyl-ethylamino]-2-methylazetidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
PubChem CID70252825
Molecular FormulaC32H45N5O4S
Molecular Weight595.81 g/mol
Exact Mass595.32
IUPAC NameN-[(2S)-1-[(3R)-3-[2-[(2,5-dimethylphenyl)sulfonyl-methylamino]ethyl-ethylamino]-2-methylazetidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
SMILESCCN(CCN(C)S(=O)(=O)c1cc(C)ccc1C)[C@@H]1CN(C(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)C(C)(C)C)C1C
InChIInChI=1S/C32H45N5O4S/c1-9-36(17-16-35(8)42(40,41)28-18-21(2)14-15-22(28)3)27-20-37(23(27)4)31(39)29(32(5,6)7)34-30(38)26-19-24-12-10-11-13-25(24)33-26/h10-15,18-19,23,27,29,33H,9,16-17,20H2,1-8H3,(H,34,38)/t23?,27-,29-/m1/s1
InChIKeyMOHDBSYIIIKORP-AVDMRMMTSA-N
XLogP4.17
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.81
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-1-[(3R)-3-[2-[(2,5-dimethylphenyl)sulfonyl-methylamino]ethyl-ethylamino]-2-methylazetidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(3R)-3-[2-[(2,5-dimethylphenyl)sulfonyl-methylamino]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)sulfonyl-methylamino]ethyl-ethylamino]-2-methylazetidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide (CID 70252825) is N-[(2S)-1-[(3R)-3-[2-[(2,5-dimethylphenyl)sulfonyl-methylamino]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)sulfonyl-methylamino]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)sulfonyl-methylamino]ethyl-ethylamino]-2-methylazetidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide is CCN(CCN(C)S(=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)sulfonyl-methylamino]ethyl-ethylamino]-2-methylazetidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide?
The InChIKey is MOHDBSYIIIKORP-AVDMRMMTSA-N. The full InChI is InChI=1S/C32H45N5O4S/c1-9-36(17-16-35(8)42(40,41)28-18-21(2)14-15-22(28)3)27-20-37(23(27)4)31(39)29(32(5,6)7)34-30(38)26-19-24-12-10-11-13-25(24)33-26/h10-15,18-19,23,27,29,33H,9,16-17,20H2,1-8H3,(H,34,38)/t23?,27-,29-/m1/s1.
What are the key properties of N-[(2S)-1-[(3R)-3-[2-[(2,5-dimethylphenyl)sulfonyl-methylamino]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)sulfonyl-methylamino]ethyl-ethylamino]-2-methylazetidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide has a molecular weight of 595.81 g/mol, XLogP of 4.17, 10 rotatable bonds, 2 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)sulfonyl-methylamino]ethyl-ethylamino]-2-methylazetidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 70252825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).