(2R)-N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide

C22H28N4O4S — CID 51943603

IUPAC(2R)-N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide
SMILESCC(C)[C@@H](NC(=O)Nc1ccccc1)C(=O)NCCS(=O)(=O)N1CCc2ccccc21
InChIInChI=1S/C22H28N4O4S/c1-16(2)20(25-22(28)24-18-9-4-3-5-10-18)21(27)23-13-15-31(29,30)26-14-12-17-8-6-7-11-19(17)26/h3-11,16,20H,12-15H2,1-2H3,(H,23,27)(H2,24,25,28)/t20-/m1/s1
InChIKeyUAPAZEWPQNJPTP-HXUWFJFHSA-N
MW444.56 g/mol
LogP2.34
Rot. Bonds8

About (2R)-N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide

(2R)-N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide (PubChem CID 51943603) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is (2R)-N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide.

Molecular Properties

Compound Name(2R)-N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide
PubChem CID51943603
Molecular FormulaC22H28N4O4S
Molecular Weight444.56 g/mol
Exact Mass444.18
IUPAC Name(2R)-N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide
SMILESCC(C)[C@@H](NC(=O)Nc1ccccc1)C(=O)NCCS(=O)(=O)N1CCc2ccccc21
InChIInChI=1S/C22H28N4O4S/c1-16(2)20(25-22(28)24-18-9-4-3-5-10-18)21(27)23-13-15-31(29,30)26-14-12-17-8-6-7-11-19(17)26/h3-11,16,20H,12-15H2,1-2H3,(H,23,27)(H2,24,25,28)/t20-/m1/s1
InChIKeyUAPAZEWPQNJPTP-HXUWFJFHSA-N
XLogP2.34
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 86925821
1-(2,6-diethylphenyl)-3-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]urea
CID 55696623
(2S)-N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-(4-hydroxypiperidin-1-yl)-2-phenylacetamide
CID 97184970
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 60569215
N-[1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide
CID 55685369
(2S)-2-(benzimidazol-1-yl)-N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]propanamide
CID 39315966
(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]propanamide
CID 124831156
3-methyl-N-[3-(2-oxoazepan-1-yl)propyl]-2-(phenylcarbamoylamino)butanamide
CID 55340431
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea
CID 47032475
3-(2,3-dihydroindol-1-ylsulfonyl)-N-(1-phenylethyl)propanamide
CID 110343046
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617072
N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]octanamide
CID 55662696

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide?
The IUPAC name of (2R)-N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide (CID 51943603) is (2R)-N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide.
What is the SMILES notation for (2R)-N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide?
The canonical SMILES for (2R)-N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide is CC(C)[C@@H](NC(=O)Nc1ccccc1)C(=O)NCCS(=O)(=O)N1CCc2ccccc21.
What is the InChIKey of (2R)-N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide?
The InChIKey is UAPAZEWPQNJPTP-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H28N4O4S/c1-16(2)20(25-22(28)24-18-9-4-3-5-10-18)21(27)23-13-15-31(29,30)26-14-12-17-8-6-7-11-19(17)26/h3-11,16,20H,12-15H2,1-2H3,(H,23,27)(H2,24,25,28)/t20-/m1/s1.
What are the key properties of (2R)-N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide?
(2R)-N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide has a molecular weight of 444.56 g/mol, XLogP of 2.34, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide is sourced from PubChem (CID 51943603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).