tert-butyl (4R)-5-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]-2-methyl-4-(methylamino)-5-oxopentanoate

C26H37FN4O5S — CID 71032081

IUPACtert-butyl (4R)-5-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]-2-methyl-4-(methylamino)-5-oxopentanoate
SMILESCN[C@H](CC(C)C(=O)OC(C)(C)C)C(=O)N1CCCN(S(=O)(=O)c2cccc3cncc(F)c23)[C@@H](C)C1
InChIInChI=1S/C26H37FN4O5S/c1-17(25(33)36-26(3,4)5)13-21(28-6)24(32)30-11-8-12-31(18(2)16-30)37(34,35)22-10-7-9-19-14-29-15-20(27)23(19)22/h7,9-10,14-15,17-18,21,28H,8,11-13,16H2,1-6H3/t17?,18-,21+/m0/s1
InChIKeyVWXIJCMXAGJPOD-MVDKKGTRSA-N
MW536.67 g/mol
LogP2.94
Rot. Bonds7

About tert-butyl (4R)-5-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]-2-methyl-4-(methylamino)-5-oxopentanoate

tert-butyl (4R)-5-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]-2-methyl-4-(methylamino)-5-oxopentanoate (PubChem CID 71032081) has the molecular formula C26H37FN4O5S and a molecular weight of 536.67 g/mol. Its IUPAC name is tert-butyl (4R)-5-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]-2-methyl-4-(methylamino)-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl (4R)-5-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]-2-methyl-4-(methylamino)-5-oxopentanoate
PubChem CID71032081
Molecular FormulaC26H37FN4O5S
Molecular Weight536.67 g/mol
Exact Mass536.25
IUPAC Nametert-butyl (4R)-5-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]-2-methyl-4-(methylamino)-5-oxopentanoate
SMILESCN[C@H](CC(C)C(=O)OC(C)(C)C)C(=O)N1CCCN(S(=O)(=O)c2cccc3cncc(F)c23)[C@@H](C)C1
InChIInChI=1S/C26H37FN4O5S/c1-17(25(33)36-26(3,4)5)13-21(28-6)24(32)30-11-8-12-31(18(2)16-30)37(34,35)22-10-7-9-19-14-29-15-20(27)23(19)22/h7,9-10,14-15,17-18,21,28H,8,11-13,16H2,1-6H3/t17?,18-,21+/m0/s1
InChIKeyVWXIJCMXAGJPOD-MVDKKGTRSA-N
XLogP2.94
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.67
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (4R)-5-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]-2-methyl-4-(methylamino)-5-oxopentanoate with MolForge

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

Launch Full Analysis

Related Compounds

(2S)-2-amino-1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]-4-methylpentan-1-one
CID 11976410
(2R)-2-amino-1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 11976409
tert-butyl N-[1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepane-1-carbonyl]cyclopropyl]carbamate
CID 70949219
2-amino-1-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]prop-2-en-1-one
CID 89301005
tert-butyl (3S)-4-(4-chloroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazocane-1-carboxylate
CID 59684351
2-amino-1-[(3S)-3-methyl-4-(4-(113C)methylisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 71609540
tert-butyl N-[1-(4-fluoroisoquinolin-5-yl)sulfonylpiperidin-3-yl]carbamate
CID 67242641
tert-butyl (4S)-4-methyl-3-(4-methylisoquinolin-5-yl)sulfonylimidazolidine-1-carboxylate
CID 59684337
1-[4-(4-fluoroisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]-2-(methylamino)ethanone
CID 71032018
4-fluoro-5-[[(7S)-7-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline
CID 162660364
tert-butyl (4aR,7aR)-6-(4-fluoroisoquinolin-5-yl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate
CID 118488194
1-[5-(4-fluoroisoquinolin-5-yl)sulfonyl-6-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-1-yl]ethanone
CID 146621170

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-5-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]-2-methyl-4-(methylamino)-5-oxopentanoate?
The IUPAC name of tert-butyl (4R)-5-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]-2-methyl-4-(methylamino)-5-oxopentanoate (CID 71032081) is tert-butyl (4R)-5-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]-2-methyl-4-(methylamino)-5-oxopentanoate.
What is the SMILES notation for tert-butyl (4R)-5-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]-2-methyl-4-(methylamino)-5-oxopentanoate?
The canonical SMILES for tert-butyl (4R)-5-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]-2-methyl-4-(methylamino)-5-oxopentanoate is CN[C@H](CC(C)C(=O)OC(C)(C)C)C(=O)N1CCCN(S(=O)(=O)c2cccc3cncc(F)c23)[C@@H](C)C1.
What is the InChIKey of tert-butyl (4R)-5-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]-2-methyl-4-(methylamino)-5-oxopentanoate?
The InChIKey is VWXIJCMXAGJPOD-MVDKKGTRSA-N. The full InChI is InChI=1S/C26H37FN4O5S/c1-17(25(33)36-26(3,4)5)13-21(28-6)24(32)30-11-8-12-31(18(2)16-30)37(34,35)22-10-7-9-19-14-29-15-20(27)23(19)22/h7,9-10,14-15,17-18,21,28H,8,11-13,16H2,1-6H3/t17?,18-,21+/m0/s1.
What are the key properties of tert-butyl (4R)-5-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]-2-methyl-4-(methylamino)-5-oxopentanoate?
tert-butyl (4R)-5-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]-2-methyl-4-(methylamino)-5-oxopentanoate has a molecular weight of 536.67 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-5-[(3S)-4-(4-fluoroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazepan-1-yl]-2-methyl-4-(methylamino)-5-oxopentanoate is sourced from PubChem (CID 71032081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).