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

C29H36N4O6S — CID 54506254

IUPACN-[1-[[(4S)-1-(3-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide
SMILESCOc1cccc(S(=O)(=O)N2CCC[C@H](NC(=O)C(CC(C)C)NC(=O)c3cc4ccccc4n3C)C(=O)C2)c1
InChIInChI=1S/C29H36N4O6S/c1-19(2)15-24(31-29(36)26-16-20-9-5-6-13-25(20)32(26)3)28(35)30-23-12-8-14-33(18-27(23)34)40(37,38)22-11-7-10-21(17-22)39-4/h5-7,9-11,13,16-17,19,23-24H,8,12,14-15,18H2,1-4H3,(H,30,35)(H,31,36)/t23-,24?/m0/s1
InChIKeyYFXUSNIYFLWPHT-UXMRNZNESA-N
MW568.70 g/mol
LogP2.87
Rot. Bonds9

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

N-[1-[[(4S)-1-(3-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide (PubChem CID 54506254) has the molecular formula C29H36N4O6S and a molecular weight of 568.70 g/mol. Its IUPAC name is N-[1-[[(4S)-1-(3-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide.

Molecular Properties

Compound NameN-[1-[[(4S)-1-(3-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide
PubChem CID54506254
Molecular FormulaC29H36N4O6S
Molecular Weight568.70 g/mol
Exact Mass568.24
IUPAC NameN-[1-[[(4S)-1-(3-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide
SMILESCOc1cccc(S(=O)(=O)N2CCC[C@H](NC(=O)C(CC(C)C)NC(=O)c3cc4ccccc4n3C)C(=O)C2)c1
InChIInChI=1S/C29H36N4O6S/c1-19(2)15-24(31-29(36)26-16-20-9-5-6-13-25(20)32(26)3)28(35)30-23-12-8-14-33(18-27(23)34)40(37,38)22-11-7-10-21(17-22)39-4/h5-7,9-11,13,16-17,19,23-24H,8,12,14-15,18H2,1-4H3,(H,30,35)(H,31,36)/t23-,24?/m0/s1
InChIKeyYFXUSNIYFLWPHT-UXMRNZNESA-N
XLogP2.87
TPSA126.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.70
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
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-[(2S)-1-[[(4S)-1-(3-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
CID 59045797
5-methoxy-N-[(2S)-1-[[(4S)-1-(3-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
CID 59045863
N-[(2S)-1-[[(4S)-1-(3-chlorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-methoxy-1-benzofuran-2-carboxamide
CID 59045836
N-[1-(3-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]-4-methylpentanamide
CID 70088687
N-[1-[[(4S)-1-(4-chlorophenyl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide
CID 91550034
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
N-[(2S)-1-[[(4S)-1-(3-chlorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-methyl-1-benzofuran-2-carboxamide
CID 59045822
5-methoxy-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 59045843
1-methyl-N-[4-methyl-1-[[(2S)-1-methylsulfonyl-3-oxoazepan-2-yl]amino]-1-oxopentan-2-yl]indole-2-carboxamide
CID 54026844
N-[1-[[(4S)-1-(4-chlorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 54448368

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(4S)-1-(3-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide?
The IUPAC name of N-[1-[[(4S)-1-(3-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide (CID 54506254) is N-[1-[[(4S)-1-(3-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide.
What is the SMILES notation for N-[1-[[(4S)-1-(3-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide?
The canonical SMILES for N-[1-[[(4S)-1-(3-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide is COc1cccc(S(=O)(=O)N2CCC[C@H](NC(=O)C(CC(C)C)NC(=O)c3cc4ccccc4n3C)C(=O)C2)c1.
What is the InChIKey of N-[1-[[(4S)-1-(3-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide?
The InChIKey is YFXUSNIYFLWPHT-UXMRNZNESA-N. The full InChI is InChI=1S/C29H36N4O6S/c1-19(2)15-24(31-29(36)26-16-20-9-5-6-13-25(20)32(26)3)28(35)30-23-12-8-14-33(18-27(23)34)40(37,38)22-11-7-10-21(17-22)39-4/h5-7,9-11,13,16-17,19,23-24H,8,12,14-15,18H2,1-4H3,(H,30,35)(H,31,36)/t23-,24?/m0/s1.
What are the key properties of N-[1-[[(4S)-1-(3-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide?
N-[1-[[(4S)-1-(3-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide has a molecular weight of 568.70 g/mol, XLogP of 2.87, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(4S)-1-(3-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 54506254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).