dimethyl (2S)-2-[[2-[3-[[1-methyl-4-[(3-nitrobenzoyl)amino]pyrrole-2-carbonyl]amino]phenyl]acetyl]amino]pentanedioate

C28H29N5O9 — CID 154032284

IUPACdimethyl (2S)-2-[[2-[3-[[1-methyl-4-[(3-nitrobenzoyl)amino]pyrrole-2-carbonyl]amino]phenyl]acetyl]amino]pentanedioate
SMILESCOC(=O)CC[C@H](NC(=O)Cc1cccc(NC(=O)c2cc(NC(=O)c3cccc([N+](=O)[O-])c3)cn2C)c1)C(=O)OC
InChIInChI=1S/C28H29N5O9/c1-32-16-20(30-26(36)18-7-5-9-21(14-18)33(39)40)15-23(32)27(37)29-19-8-4-6-17(12-19)13-24(34)31-22(28(38)42-3)10-11-25(35)41-2/h4-9,12,14-16,22H,10-11,13H2,1-3H3,(H,29,37)(H,30,36)(H,31,34)/t22-/m0/s1
InChIKeyHJGVBNGPJFYIEG-QFIPXVFZSA-N
MW579.57 g/mol
LogP2.59
Rot. Bonds12

About dimethyl (2S)-2-[[2-[3-[[1-methyl-4-[(3-nitrobenzoyl)amino]pyrrole-2-carbonyl]amino]phenyl]acetyl]amino]pentanedioate

dimethyl (2S)-2-[[2-[3-[[1-methyl-4-[(3-nitrobenzoyl)amino]pyrrole-2-carbonyl]amino]phenyl]acetyl]amino]pentanedioate (PubChem CID 154032284) has the molecular formula C28H29N5O9 and a molecular weight of 579.57 g/mol. Its IUPAC name is dimethyl (2S)-2-[[2-[3-[[1-methyl-4-[(3-nitrobenzoyl)amino]pyrrole-2-carbonyl]amino]phenyl]acetyl]amino]pentanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-[[2-[3-[[1-methyl-4-[(3-nitrobenzoyl)amino]pyrrole-2-carbonyl]amino]phenyl]acetyl]amino]pentanedioate
PubChem CID154032284
Molecular FormulaC28H29N5O9
Molecular Weight579.57 g/mol
Exact Mass579.20
IUPAC Namedimethyl (2S)-2-[[2-[3-[[1-methyl-4-[(3-nitrobenzoyl)amino]pyrrole-2-carbonyl]amino]phenyl]acetyl]amino]pentanedioate
SMILESCOC(=O)CC[C@H](NC(=O)Cc1cccc(NC(=O)c2cc(NC(=O)c3cccc([N+](=O)[O-])c3)cn2C)c1)C(=O)OC
InChIInChI=1S/C28H29N5O9/c1-32-16-20(30-26(36)18-7-5-9-21(14-18)33(39)40)15-23(32)27(37)29-19-8-4-6-17(12-19)13-24(34)31-22(28(38)42-3)10-11-25(35)41-2/h4-9,12,14-16,22H,10-11,13H2,1-3H3,(H,29,37)(H,30,36)(H,31,34)/t22-/m0/s1
InChIKeyHJGVBNGPJFYIEG-QFIPXVFZSA-N
XLogP2.59
TPSA187.97 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.57
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze dimethyl (2S)-2-[[2-[3-[[1-methyl-4-[(3-nitrobenzoyl)amino]pyrrole-2-carbonyl]amino]phenyl]acetyl]amino]pentanedioate with MolForge

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Related Compounds

ethyl 2-[3-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]phenyl]acetate
CID 154032289
2-[[2-[3-[[4-[[3-[[3-[[5-[[3-[2-[(1-carboxy-3-methylbutyl)amino]-2-oxoethyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]phenyl]acetyl]amino]-4-methylpentanoic acid
CID 135340934
3-nitro-N-[3-[(3-nitrobenzoyl)amino]phenyl]benzamide;hydrate
CID 45052608
[5-[[5-[[3-(2-ethoxy-2-oxoethyl)phenyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]azanium chloride
CID 135340991
[5-[[3-[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]azanium chloride
CID 135341012
3-[(3-nitrobenzoyl)amino]benzamide
CID 25431511
propan-2-yl 3-[(3-nitrobenzoyl)amino]benzoate
CID 23849037
(3-nitrophenyl)methyl 3-[(3-methylbenzoyl)amino]benzoate
CID 3916843
methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate
CID 59440204
N-[(2S)-1-hydroxypropan-2-yl]-2-(3-nitrophenyl)acetamide
CID 103820765
N-(3-methoxypropyl)-3-[(3-nitrobenzoyl)amino]benzamide
CID 26160071
N-(3,4-dimethoxyphenyl)-3-nitrobenzamide
CID 822743

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-[[2-[3-[[1-methyl-4-[(3-nitrobenzoyl)amino]pyrrole-2-carbonyl]amino]phenyl]acetyl]amino]pentanedioate?
The IUPAC name of dimethyl (2S)-2-[[2-[3-[[1-methyl-4-[(3-nitrobenzoyl)amino]pyrrole-2-carbonyl]amino]phenyl]acetyl]amino]pentanedioate (CID 154032284) is dimethyl (2S)-2-[[2-[3-[[1-methyl-4-[(3-nitrobenzoyl)amino]pyrrole-2-carbonyl]amino]phenyl]acetyl]amino]pentanedioate.
What is the SMILES notation for dimethyl (2S)-2-[[2-[3-[[1-methyl-4-[(3-nitrobenzoyl)amino]pyrrole-2-carbonyl]amino]phenyl]acetyl]amino]pentanedioate?
The canonical SMILES for dimethyl (2S)-2-[[2-[3-[[1-methyl-4-[(3-nitrobenzoyl)amino]pyrrole-2-carbonyl]amino]phenyl]acetyl]amino]pentanedioate is COC(=O)CC[C@H](NC(=O)Cc1cccc(NC(=O)c2cc(NC(=O)c3cccc([N+](=O)[O-])c3)cn2C)c1)C(=O)OC.
What is the InChIKey of dimethyl (2S)-2-[[2-[3-[[1-methyl-4-[(3-nitrobenzoyl)amino]pyrrole-2-carbonyl]amino]phenyl]acetyl]amino]pentanedioate?
The InChIKey is HJGVBNGPJFYIEG-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H29N5O9/c1-32-16-20(30-26(36)18-7-5-9-21(14-18)33(39)40)15-23(32)27(37)29-19-8-4-6-17(12-19)13-24(34)31-22(28(38)42-3)10-11-25(35)41-2/h4-9,12,14-16,22H,10-11,13H2,1-3H3,(H,29,37)(H,30,36)(H,31,34)/t22-/m0/s1.
What are the key properties of dimethyl (2S)-2-[[2-[3-[[1-methyl-4-[(3-nitrobenzoyl)amino]pyrrole-2-carbonyl]amino]phenyl]acetyl]amino]pentanedioate?
dimethyl (2S)-2-[[2-[3-[[1-methyl-4-[(3-nitrobenzoyl)amino]pyrrole-2-carbonyl]amino]phenyl]acetyl]amino]pentanedioate has a molecular weight of 579.57 g/mol, XLogP of 2.59, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-[[2-[3-[[1-methyl-4-[(3-nitrobenzoyl)amino]pyrrole-2-carbonyl]amino]phenyl]acetyl]amino]pentanedioate is sourced from PubChem (CID 154032284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).