N-[(2S)-4-methyl-1-[2-methyl-5-(3-methylsulfonylbenzoyl)-3-oxo-1,5-diazocan-1-yl]-1-oxopentan-2-yl]-4-nitrobenzamide

C28H34N4O8S — CID 142851016

IUPACN-[(2S)-4-methyl-1-[2-methyl-5-(3-methylsulfonylbenzoyl)-3-oxo-1,5-diazocan-1-yl]-1-oxopentan-2-yl]-4-nitrobenzamide
SMILESCC(C)C[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)N1CCCN(C(=O)c2cccc(S(C)(=O)=O)c2)CC(=O)C1C
InChIInChI=1S/C28H34N4O8S/c1-18(2)15-24(29-26(34)20-9-11-22(12-10-20)32(37)38)28(36)31-14-6-13-30(17-25(33)19(31)3)27(35)21-7-5-8-23(16-21)41(4,39)40/h5,7-12,16,18-19,24H,6,13-15,17H2,1-4H3,(H,29,34)/t19?,24-/m0/s1
InChIKeyMRIDWMVINDHZBG-WIIYFNMSSA-N
MW586.67 g/mol
LogP2.48
Rot. Bonds8

About N-[(2S)-4-methyl-1-[2-methyl-5-(3-methylsulfonylbenzoyl)-3-oxo-1,5-diazocan-1-yl]-1-oxopentan-2-yl]-4-nitrobenzamide

N-[(2S)-4-methyl-1-[2-methyl-5-(3-methylsulfonylbenzoyl)-3-oxo-1,5-diazocan-1-yl]-1-oxopentan-2-yl]-4-nitrobenzamide (PubChem CID 142851016) has the molecular formula C28H34N4O8S and a molecular weight of 586.67 g/mol. Its IUPAC name is N-[(2S)-4-methyl-1-[2-methyl-5-(3-methylsulfonylbenzoyl)-3-oxo-1,5-diazocan-1-yl]-1-oxopentan-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(2S)-4-methyl-1-[2-methyl-5-(3-methylsulfonylbenzoyl)-3-oxo-1,5-diazocan-1-yl]-1-oxopentan-2-yl]-4-nitrobenzamide
PubChem CID142851016
Molecular FormulaC28H34N4O8S
Molecular Weight586.67 g/mol
Exact Mass586.21
IUPAC NameN-[(2S)-4-methyl-1-[2-methyl-5-(3-methylsulfonylbenzoyl)-3-oxo-1,5-diazocan-1-yl]-1-oxopentan-2-yl]-4-nitrobenzamide
SMILESCC(C)C[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)N1CCCN(C(=O)c2cccc(S(C)(=O)=O)c2)CC(=O)C1C
InChIInChI=1S/C28H34N4O8S/c1-18(2)15-24(29-26(34)20-9-11-22(12-10-20)32(37)38)28(36)31-14-6-13-30(17-25(33)19(31)3)27(35)21-7-5-8-23(16-21)41(4,39)40/h5,7-12,16,18-19,24H,6,13-15,17H2,1-4H3,(H,29,34)/t19?,24-/m0/s1
InChIKeyMRIDWMVINDHZBG-WIIYFNMSSA-N
XLogP2.48
TPSA164.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.67
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-1-(5-benzoyl-2-methyl-3-oxo-1,5-diazocan-1-yl)-4-methyl-1-oxopentan-2-yl]-4-morpholin-4-ylbenzamide
CID 71025862
N-[(2S)-1-[(6aS)-4-(3-methylsulfonylbenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-phenoxybenzamide
CID 68958118
N-[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]-3-methylsulfonylbenzamide
CID 110313233
4-(dimethylsulfamoyl)-N-[(2S)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]benzamide
CID 110351370
4-methyl-2-[(4-nitrobenzoyl)amino]pentanoic acid
CID 16794620
N-[1-[(2S)-2-cyanopyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]benzamide
CID 57340460
4-tert-butyl-N-[1-[2-fluoro-3-oxo-5-(5-thiophen-2-ylpyridine-3-carbonyl)-1,5-diazocan-1-yl]-4-methyl-1-oxopentan-2-yl]benzamide
CID 142850972
N-[1-[4-(3-chlorobenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide
CID 68965322
4-amino-N-[4-methyl-1-[4-(1-oxidopyridin-1-ium-3-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]benzamide
CID 68888006
N-[(2S)-1-[(3aR,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-phenoxybenzamide
CID 58640096
4-methyl-N-[(2S)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]benzamide
CID 110351340
4-amino-N-[4-methyl-1-oxo-1-[6-oxo-4-(pyrrolidine-1-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]benzamide
CID 68888993

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-methyl-1-[2-methyl-5-(3-methylsulfonylbenzoyl)-3-oxo-1,5-diazocan-1-yl]-1-oxopentan-2-yl]-4-nitrobenzamide?
The IUPAC name of N-[(2S)-4-methyl-1-[2-methyl-5-(3-methylsulfonylbenzoyl)-3-oxo-1,5-diazocan-1-yl]-1-oxopentan-2-yl]-4-nitrobenzamide (CID 142851016) is N-[(2S)-4-methyl-1-[2-methyl-5-(3-methylsulfonylbenzoyl)-3-oxo-1,5-diazocan-1-yl]-1-oxopentan-2-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[(2S)-4-methyl-1-[2-methyl-5-(3-methylsulfonylbenzoyl)-3-oxo-1,5-diazocan-1-yl]-1-oxopentan-2-yl]-4-nitrobenzamide?
The canonical SMILES for N-[(2S)-4-methyl-1-[2-methyl-5-(3-methylsulfonylbenzoyl)-3-oxo-1,5-diazocan-1-yl]-1-oxopentan-2-yl]-4-nitrobenzamide is CC(C)C[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)N1CCCN(C(=O)c2cccc(S(C)(=O)=O)c2)CC(=O)C1C.
What is the InChIKey of N-[(2S)-4-methyl-1-[2-methyl-5-(3-methylsulfonylbenzoyl)-3-oxo-1,5-diazocan-1-yl]-1-oxopentan-2-yl]-4-nitrobenzamide?
The InChIKey is MRIDWMVINDHZBG-WIIYFNMSSA-N. The full InChI is InChI=1S/C28H34N4O8S/c1-18(2)15-24(29-26(34)20-9-11-22(12-10-20)32(37)38)28(36)31-14-6-13-30(17-25(33)19(31)3)27(35)21-7-5-8-23(16-21)41(4,39)40/h5,7-12,16,18-19,24H,6,13-15,17H2,1-4H3,(H,29,34)/t19?,24-/m0/s1.
What are the key properties of N-[(2S)-4-methyl-1-[2-methyl-5-(3-methylsulfonylbenzoyl)-3-oxo-1,5-diazocan-1-yl]-1-oxopentan-2-yl]-4-nitrobenzamide?
N-[(2S)-4-methyl-1-[2-methyl-5-(3-methylsulfonylbenzoyl)-3-oxo-1,5-diazocan-1-yl]-1-oxopentan-2-yl]-4-nitrobenzamide has a molecular weight of 586.67 g/mol, XLogP of 2.48, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-methyl-1-[2-methyl-5-(3-methylsulfonylbenzoyl)-3-oxo-1,5-diazocan-1-yl]-1-oxopentan-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 142851016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).