benzyl 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

C31H30N8O7 — CID 14831661

IUPACbenzyl 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
SMILESCn1cc(NC(=O)c2cc([N+](=O)[O-])cn2C)cc1C(=O)Nc1cc(C(=O)Nc2cc(C(=O)OCc3ccccc3)n(C)c2)n(C)c1
InChIInChI=1S/C31H30N8O7/c1-35-14-20(32-28(40)24-11-21(15-36(24)2)33-30(42)26-13-23(39(44)45)17-38(26)4)10-25(35)29(41)34-22-12-27(37(3)16-22)31(43)46-18-19-8-6-5-7-9-19/h5-17H,18H2,1-4H3,(H,32,40)(H,33,42)(H,34,41)
InChIKeyACXLWDCDTPFVJU-UHFFFAOYSA-N
MW626.63 g/mol
LogP4.06
Rot. Bonds10

About benzyl 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

benzyl 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 (PubChem CID 14831661) has the molecular formula C31H30N8O7 and a molecular weight of 626.63 g/mol. Its IUPAC name is benzyl 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID14831661
Molecular FormulaC31H30N8O7
Molecular Weight626.63 g/mol
Exact Mass626.22
IUPAC Namebenzyl 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
SMILESCn1cc(NC(=O)c2cc([N+](=O)[O-])cn2C)cc1C(=O)Nc1cc(C(=O)Nc2cc(C(=O)OCc3ccccc3)n(C)c2)n(C)c1
InChIInChI=1S/C31H30N8O7/c1-35-14-20(32-28(40)24-11-21(15-36(24)2)33-30(42)26-13-23(39(44)45)17-38(26)4)10-25(35)29(41)34-22-12-27(37(3)16-22)31(43)46-18-19-8-6-5-7-9-19/h5-17H,18H2,1-4H3,(H,32,40)(H,33,42)(H,34,41)
InChIKeyACXLWDCDTPFVJU-UHFFFAOYSA-N
XLogP4.06
TPSA176.46 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.63
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

Ethyl 4-[(benzyl)(4-nitrophenyl)amino]-1-methylpyrrole-2-carboxylate
CID 44568498
Methyl 1-methyl-4-(1-methyl-4-nitropyrrole-2-carboxamido)pyrrole-2-carboxylate
CID 592893
Isoxazolyl-prodrug of distamycin (stallimycin)
CID 357929
2-Phenylethyl 4-[[4-(methoxycarbonylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
CID 44249788
Methyl 1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate
CID 404109
Ethyl 1-(methoxymethyl)-4-[[1-(methoxymethyl)-4-[[1-(methoxymethyl)-4-[(2-methyl-11-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,7,9-tetraen-10-yl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate
CID 44309243
Ethyl 1-(methoxymethyl)-4-[[1-(methoxymethyl)-4-[(2-methyl-11-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,7,9-tetraen-10-yl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate
CID 44309266
Methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate
CID 122551362
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-carboxylic acid
CID 101942300
Benzyl 4-nitro-1H-pyrrole-2-carboxylate
CID 13347209
Ethyl 1-methyl-4-[methyl-[4-[methyl-(1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]pyrrole-2-carboxylate
CID 102200655
Bis[2-[(2-carboethoxy)-4-[1-methyl-4-nitropyrrole-2-carboxamido]pyrrol-1-yl]ethoxy]ethane
CID 129705500

Frequently Asked Questions

What is the IUPAC name of benzyl 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?
The IUPAC name of benzyl 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 14831661) is benzyl 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.
What is the SMILES notation for benzyl 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?
The canonical SMILES for benzyl 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 is Cn1cc(NC(=O)c2cc([N+](=O)[O-])cn2C)cc1C(=O)Nc1cc(C(=O)Nc2cc(C(=O)OCc3ccccc3)n(C)c2)n(C)c1.
What is the InChIKey of benzyl 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?
The InChIKey is ACXLWDCDTPFVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N8O7/c1-35-14-20(32-28(40)24-11-21(15-36(24)2)33-30(42)26-13-23(39(44)45)17-38(26)4)10-25(35)29(41)34-22-12-27(37(3)16-22)31(43)46-18-19-8-6-5-7-9-19/h5-17H,18H2,1-4H3,(H,32,40)(H,33,42)(H,34,41).
What are the key properties of benzyl 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?
benzyl 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 has a molecular weight of 626.63 g/mol, XLogP of 4.06, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 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 is sourced from PubChem (CID 14831661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).