3-methyl-N-[(2R)-4-methyl-1-[[(4R)-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide

C27H32N4O7S — CID 59045790

IUPAC3-methyl-N-[(2R)-4-methyl-1-[[(4R)-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)N[C@H](CC(C)C)C(=O)N[C@@H]2CCCN(S(=O)(=O)c3cccc[n+]3[O-])CC2=O)oc2ccccc12
InChIInChI=1S/C27H32N4O7S/c1-17(2)15-21(29-27(34)25-18(3)19-9-4-5-11-23(19)38-25)26(33)28-20-10-8-13-30(16-22(20)32)39(36,37)24-12-6-7-14-31(24)35/h4-7,9,11-12,14,17,20-21H,8,10,13,15-16H2,1-3H3,(H,28,33)(H,29,34)/t20-,21-/m1/s1
InChIKeyHLJNTSNPNXSMNC-NHCUHLMSSA-N
MW556.64 g/mol
LogP2.06
Rot. Bonds8

About 3-methyl-N-[(2R)-4-methyl-1-[[(4R)-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide

3-methyl-N-[(2R)-4-methyl-1-[[(4R)-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide (PubChem CID 59045790) has the molecular formula C27H32N4O7S and a molecular weight of 556.64 g/mol. Its IUPAC name is 3-methyl-N-[(2R)-4-methyl-1-[[(4R)-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[(2R)-4-methyl-1-[[(4R)-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
PubChem CID59045790
Molecular FormulaC27H32N4O7S
Molecular Weight556.64 g/mol
Exact Mass556.20
IUPAC Name3-methyl-N-[(2R)-4-methyl-1-[[(4R)-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)N[C@H](CC(C)C)C(=O)N[C@@H]2CCCN(S(=O)(=O)c3cccc[n+]3[O-])CC2=O)oc2ccccc12
InChIInChI=1S/C27H32N4O7S/c1-17(2)15-21(29-27(34)25-18(3)19-9-4-5-11-23(19)38-25)26(33)28-20-10-8-13-30(16-22(20)32)39(36,37)24-12-6-7-14-31(24)35/h4-7,9,11-12,14,17,20-21H,8,10,13,15-16H2,1-3H3,(H,28,33)(H,29,34)/t20-,21-/m1/s1
InChIKeyHLJNTSNPNXSMNC-NHCUHLMSSA-N
XLogP2.06
TPSA152.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.64
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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)-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
3-methyl-N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-[(3-oxo-4H-pyridin-2-yl)sulfonyl]azepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide
CID 69181415
5,6-difluoro-N-[(2R)-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 59045899
5-fluoro-3-methyl-N-[4-methyl-1-[[7-methyl-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
CID 21036421
5-fluoro-3-methyl-N-[(2S)-4-methyl-1-[[(4S,7R)-7-methyl-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
CID 10167330
N-[(2S)-4-methyl-1-[[1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 10302614
3-methyl-N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-(quinolin-2-ylmethyl)azepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide
CID 91401758
N-[(2S)-4-methyl-1-[(1-methylsulfonyl-3-oxoazepan-4-yl)amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
CID 69192674
N-[4-methyl-1-[[7-methyl-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]quinoline-2-carboxamide
CID 21036463
N-[3-methyl-1-[[1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxobutan-2-yl]quinoxaline-2-carboxamide
CID 10119676
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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(2R)-4-methyl-1-[[(4R)-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of 3-methyl-N-[(2R)-4-methyl-1-[[(4R)-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide (CID 59045790) is 3-methyl-N-[(2R)-4-methyl-1-[[(4R)-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3-methyl-N-[(2R)-4-methyl-1-[[(4R)-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 3-methyl-N-[(2R)-4-methyl-1-[[(4R)-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide is Cc1c(C(=O)N[C@H](CC(C)C)C(=O)N[C@@H]2CCCN(S(=O)(=O)c3cccc[n+]3[O-])CC2=O)oc2ccccc12.
What is the InChIKey of 3-methyl-N-[(2R)-4-methyl-1-[[(4R)-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide?
The InChIKey is HLJNTSNPNXSMNC-NHCUHLMSSA-N. The full InChI is InChI=1S/C27H32N4O7S/c1-17(2)15-21(29-27(34)25-18(3)19-9-4-5-11-23(19)38-25)26(33)28-20-10-8-13-30(16-22(20)32)39(36,37)24-12-6-7-14-31(24)35/h4-7,9,11-12,14,17,20-21H,8,10,13,15-16H2,1-3H3,(H,28,33)(H,29,34)/t20-,21-/m1/s1.
What are the key properties of 3-methyl-N-[(2R)-4-methyl-1-[[(4R)-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide?
3-methyl-N-[(2R)-4-methyl-1-[[(4R)-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide has a molecular weight of 556.64 g/mol, XLogP of 2.06, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(2R)-4-methyl-1-[[(4R)-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 59045790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).