(3S)-3-[[4,4-dimethyl-2-[(3-methylphenyl)sulfonylamino]pentanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoic acid

C26H34FN3O5S — CID 69195006

IUPAC(3S)-3-[[4,4-dimethyl-2-[(3-methylphenyl)sulfonylamino]pentanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoic acid
SMILESCc1cccc(S(=O)(=O)NC(CC(C)(C)C)C(=O)N[C@@H](CC(=O)O)CN2CCc3cc(F)ccc32)c1
InChIInChI=1S/C26H34FN3O5S/c1-17-6-5-7-21(12-17)36(34,35)29-22(15-26(2,3)4)25(33)28-20(14-24(31)32)16-30-11-10-18-13-19(27)8-9-23(18)30/h5-9,12-13,20,22,29H,10-11,14-16H2,1-4H3,(H,28,33)(H,31,32)/t20-,22?/m0/s1
InChIKeyNEQBORBLVZYVON-AIBWNMTMSA-N
MW519.64 g/mol
LogP3.24
Rot. Bonds10

About (3S)-3-[[4,4-dimethyl-2-[(3-methylphenyl)sulfonylamino]pentanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoic acid

(3S)-3-[[4,4-dimethyl-2-[(3-methylphenyl)sulfonylamino]pentanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoic acid (PubChem CID 69195006) has the molecular formula C26H34FN3O5S and a molecular weight of 519.64 g/mol. Its IUPAC name is (3S)-3-[[4,4-dimethyl-2-[(3-methylphenyl)sulfonylamino]pentanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoic acid.

Molecular Properties

Compound Name(3S)-3-[[4,4-dimethyl-2-[(3-methylphenyl)sulfonylamino]pentanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoic acid
PubChem CID69195006
Molecular FormulaC26H34FN3O5S
Molecular Weight519.64 g/mol
Exact Mass519.22
IUPAC Name(3S)-3-[[4,4-dimethyl-2-[(3-methylphenyl)sulfonylamino]pentanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoic acid
SMILESCc1cccc(S(=O)(=O)NC(CC(C)(C)C)C(=O)N[C@@H](CC(=O)O)CN2CCc3cc(F)ccc32)c1
InChIInChI=1S/C26H34FN3O5S/c1-17-6-5-7-21(12-17)36(34,35)29-22(15-26(2,3)4)25(33)28-20(14-24(31)32)16-30-11-10-18-13-19(27)8-9-23(18)30/h5-9,12-13,20,22,29H,10-11,14-16H2,1-4H3,(H,28,33)(H,31,32)/t20-,22?/m0/s1
InChIKeyNEQBORBLVZYVON-AIBWNMTMSA-N
XLogP3.24
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.64
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-[[(2S)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoic acid
CID 69194247
tert-butyl 4-(5-fluoro-2,3-dihydroindol-1-yl)-3-[[(2S)-2-[(3-methoxybenzoyl)amino]-4,4-dimethylpentanoyl]amino]butanoate
CID 69196088
N-[(2S)-1-[[(2S)-1-cyano-3-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-3-methoxybenzamide
CID 69195734
N-[1-[[4-(carbamoylamino)-1-(5-fluoro-2,3-dihydroindol-1-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-methylbenzamide
CID 69194005
(2S)-2-amino-N-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethyl]-4,4-dimethylpentanamide
CID 86596746
(2S)-2-[(3-methylphenyl)sulfonylamino]pentanedioic acid
CID 2422440
6-fluoro-2-methyl-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-quinoline
CID 3786582
[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl] N-[(2S)-1-(benzimidazol-1-yl)-4,4-dimethylpentan-2-yl]carbamate
CID 91115132
2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-N-[2-(3-methylphenyl)ethyl]-3-phenylpropanamide
CID 20856198
N-[(2S)-3-(3-chlorophenyl)-1-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide
CID 69194065
N-[(2S)-3-(4-chlorophenyl)-1-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide
CID 69194741
2-methyl-3-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)propanoic acid
CID 43538734

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4,4-dimethyl-2-[(3-methylphenyl)sulfonylamino]pentanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoic acid?
The IUPAC name of (3S)-3-[[4,4-dimethyl-2-[(3-methylphenyl)sulfonylamino]pentanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoic acid (CID 69195006) is (3S)-3-[[4,4-dimethyl-2-[(3-methylphenyl)sulfonylamino]pentanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoic acid.
What is the SMILES notation for (3S)-3-[[4,4-dimethyl-2-[(3-methylphenyl)sulfonylamino]pentanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoic acid?
The canonical SMILES for (3S)-3-[[4,4-dimethyl-2-[(3-methylphenyl)sulfonylamino]pentanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoic acid is Cc1cccc(S(=O)(=O)NC(CC(C)(C)C)C(=O)N[C@@H](CC(=O)O)CN2CCc3cc(F)ccc32)c1.
What is the InChIKey of (3S)-3-[[4,4-dimethyl-2-[(3-methylphenyl)sulfonylamino]pentanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoic acid?
The InChIKey is NEQBORBLVZYVON-AIBWNMTMSA-N. The full InChI is InChI=1S/C26H34FN3O5S/c1-17-6-5-7-21(12-17)36(34,35)29-22(15-26(2,3)4)25(33)28-20(14-24(31)32)16-30-11-10-18-13-19(27)8-9-23(18)30/h5-9,12-13,20,22,29H,10-11,14-16H2,1-4H3,(H,28,33)(H,31,32)/t20-,22?/m0/s1.
What are the key properties of (3S)-3-[[4,4-dimethyl-2-[(3-methylphenyl)sulfonylamino]pentanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoic acid?
(3S)-3-[[4,4-dimethyl-2-[(3-methylphenyl)sulfonylamino]pentanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoic acid has a molecular weight of 519.64 g/mol, XLogP of 3.24, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4,4-dimethyl-2-[(3-methylphenyl)sulfonylamino]pentanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoic acid is sourced from PubChem (CID 69195006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).