N-[(2S)-1-[[(4S)-1-(4-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide

C28H33FN4O5S — CID 59045811

IUPACN-[(2S)-1-[[(4S)-1-(4-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cc2ccccc2n1C)C(=O)N[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1=O
InChIInChI=1S/C28H33FN4O5S/c1-18(2)15-23(31-28(36)25-16-19-7-4-5-9-24(19)32(25)3)27(35)30-22-8-6-14-33(17-26(22)34)39(37,38)21-12-10-20(29)11-13-21/h4-5,7,9-13,16,18,22-23H,6,8,14-15,17H2,1-3H3,(H,30,35)(H,31,36)/t22-,23-/m0/s1
InChIKeyPZJSPHSVDPHDHG-GOTSBHOMSA-N
MW556.66 g/mol
LogP3.00
Rot. Bonds8

About N-[(2S)-1-[[(4S)-1-(4-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide

N-[(2S)-1-[[(4S)-1-(4-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide (PubChem CID 59045811) has the molecular formula C28H33FN4O5S and a molecular weight of 556.66 g/mol. Its IUPAC name is N-[(2S)-1-[[(4S)-1-(4-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(4S)-1-(4-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide
PubChem CID59045811
Molecular FormulaC28H33FN4O5S
Molecular Weight556.66 g/mol
Exact Mass556.22
IUPAC NameN-[(2S)-1-[[(4S)-1-(4-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cc2ccccc2n1C)C(=O)N[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1=O
InChIInChI=1S/C28H33FN4O5S/c1-18(2)15-23(31-28(36)25-16-19-7-4-5-9-24(19)32(25)3)27(35)30-22-8-6-14-33(17-26(22)34)39(37,38)21-12-10-20(29)11-13-21/h4-5,7,9-13,16,18,22-23H,6,8,14-15,17H2,1-3H3,(H,30,35)(H,31,36)/t22-,23-/m0/s1
InChIKeyPZJSPHSVDPHDHG-GOTSBHOMSA-N
XLogP3.00
TPSA117.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.66
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-1-[[(4S)-1-(4-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide with MolForge

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Related Compounds

N-[(2S)-1-[[1-(2-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide
CID 69309759
N-[1-[[(4S)-1-(3-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide
CID 54506254
N-[(2S)-1-[[1-(4-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide
CID 142650665
N-[1-[[(4S)-1-(4-chlorophenyl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide
CID 91550034
N-[(2S)-1-[[1-(4-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 10230865
N-[1-[[(4S)-1-(4-chlorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 54448368
1-methyl-N-[4-methyl-1-[[(2S)-1-methylsulfonyl-3-oxoazepan-2-yl]amino]-1-oxopentan-2-yl]indole-2-carboxamide
CID 54026844
6-fluoro-3-methyl-N-[4-methyl-1-[[(4S)-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
CID 59045854
N-[(2S)-4-methyl-1-[(1-methylsulfonyl-3-oxoazepan-4-yl)amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
CID 69192674
N-[(2S)-4-methyl-1-[(1-methylsulfonyl-3-oxoazepan-4-yl)amino]-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 69180107
5-fluoro-N-[(2R)-4-methyl-1-oxo-1-[[(4R)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide
CID 59045775
N-[(2R)-1-[[1-(4-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 59045870

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(4S)-1-(4-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide?
The IUPAC name of N-[(2S)-1-[[(4S)-1-(4-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide (CID 59045811) is N-[(2S)-1-[[(4S)-1-(4-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(4S)-1-(4-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(4S)-1-(4-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide is CC(C)C[C@H](NC(=O)c1cc2ccccc2n1C)C(=O)N[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1=O.
What is the InChIKey of N-[(2S)-1-[[(4S)-1-(4-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide?
The InChIKey is PZJSPHSVDPHDHG-GOTSBHOMSA-N. The full InChI is InChI=1S/C28H33FN4O5S/c1-18(2)15-23(31-28(36)25-16-19-7-4-5-9-24(19)32(25)3)27(35)30-22-8-6-14-33(17-26(22)34)39(37,38)21-12-10-20(29)11-13-21/h4-5,7,9-13,16,18,22-23H,6,8,14-15,17H2,1-3H3,(H,30,35)(H,31,36)/t22-,23-/m0/s1.
What are the key properties of N-[(2S)-1-[[(4S)-1-(4-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide?
N-[(2S)-1-[[(4S)-1-(4-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide has a molecular weight of 556.66 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(4S)-1-(4-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 59045811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).