methyl 4-[[4-[2-[4-[[4-(6-bromohexanoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate

C32H38BrN7O6 — CID 158605579

IUPACmethyl 4-[[4-[2-[4-[[4-(6-bromohexanoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(NC(=O)c2cc(CC(=O)c3cc(NC(=O)c4cc(NC(=O)CCCCCBr)cn4C)cn3C)cn2C)cn1C
InChIInChI=1S/C32H38BrN7O6/c1-37-16-20(11-25(37)30(43)36-23-15-27(32(45)46-5)40(4)19-23)12-28(41)24-13-22(18-38(24)2)35-31(44)26-14-21(17-39(26)3)34-29(42)9-7-6-8-10-33/h11,13-19H,6-10,12H2,1-5H3,(H,34,42)(H,35,44)(H,36,43)
InChIKeyAMUVHUYKQQUKAA-UHFFFAOYSA-N
MW696.60 g/mol
LogP4.65
Rot. Bonds14

About methyl 4-[[4-[2-[4-[[4-(6-bromohexanoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate

methyl 4-[[4-[2-[4-[[4-(6-bromohexanoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate (PubChem CID 158605579) has the molecular formula C32H38BrN7O6 and a molecular weight of 696.60 g/mol. Its IUPAC name is methyl 4-[[4-[2-[4-[[4-(6-bromohexanoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[4-[2-[4-[[4-(6-bromohexanoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
PubChem CID158605579
Molecular FormulaC32H38BrN7O6
Molecular Weight696.60 g/mol
Exact Mass695.21
IUPAC Namemethyl 4-[[4-[2-[4-[[4-(6-bromohexanoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(NC(=O)c2cc(CC(=O)c3cc(NC(=O)c4cc(NC(=O)CCCCCBr)cn4C)cn3C)cn2C)cn1C
InChIInChI=1S/C32H38BrN7O6/c1-37-16-20(11-25(37)30(43)36-23-15-27(32(45)46-5)40(4)19-23)12-28(41)24-13-22(18-38(24)2)35-31(44)26-14-21(17-39(26)3)34-29(42)9-7-6-8-10-33/h11,13-19H,6-10,12H2,1-5H3,(H,34,42)(H,35,44)(H,36,43)
InChIKeyAMUVHUYKQQUKAA-UHFFFAOYSA-N
XLogP4.65
TPSA150.39 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500696.60
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze methyl 4-[[4-[2-[4-[[4-(6-bromohexanoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 4-[4-[[4-[[4-[4-(dimethylamino)butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxylate
CID 69156537
methyl 4-[2-(4-amino-1-methylpyrrol-2-yl)-2-oxoethyl]-1-methylpyrrole-2-carboxylate
CID 58357323
methyl 4-[[4-[[4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
CID 147658735
methyl 4-[[4-[[4-[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
CID 101211540
methyl 4-[[4-[[4-[[(2S)-3-[[4-[[4-[[4-[4-(dimethylamino)butanoyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-2-fluoropropanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
CID 101161820
6-(methylamino)-N-[1-methyl-5-[2-[4-(methyldiazenyl)phenyl]acetyl]pyrrol-3-yl]hexanamide
CID 54140969
2-amino-4-[4-[[5-[2-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-5-methoxybenzoic acid;methyl 4-[4-[[5-[2-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-5-methoxy-2-nitrobenzoate
CID 158637766
2-(5-methoxycarbonyl-1-methylpyrrol-3-yl)acetic acid
CID 83670551
methyl 1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoethyl]pyrrole-2-carboxylate
CID 157051092
methyl 8-[4-[[3-[[3-[[5-[[5-[[3-[[5-[[5-[[5-[[5-[2-[2-[2-[2-[2-[6-[5-[2-[2-[9-(dimethylamino)-5-oxononanoyl]-1-methylimidazol-4-yl]acetyl]-1-methylpyrrol-3-yl]-5-oxohexanoyl]-1-methylimidazol-4-yl]acetyl]-1-methylimidazol-4-yl]acetyl]-1-methylimidazol-4-yl]-4-oxopentyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]anilino]-8-oxooctanoate
CID 58330268
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
methyl 1-methyl-4-(prop-2-enoxycarbonylamino)pyrrole-2-carboxylate
CID 171802130

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[2-[4-[[4-(6-bromohexanoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[[4-[2-[4-[[4-(6-bromohexanoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate (CID 158605579) is methyl 4-[[4-[2-[4-[[4-(6-bromohexanoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[[4-[2-[4-[[4-(6-bromohexanoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[[4-[2-[4-[[4-(6-bromohexanoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate is COC(=O)c1cc(NC(=O)c2cc(CC(=O)c3cc(NC(=O)c4cc(NC(=O)CCCCCBr)cn4C)cn3C)cn2C)cn1C.
What is the InChIKey of methyl 4-[[4-[2-[4-[[4-(6-bromohexanoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate?
The InChIKey is AMUVHUYKQQUKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38BrN7O6/c1-37-16-20(11-25(37)30(43)36-23-15-27(32(45)46-5)40(4)19-23)12-28(41)24-13-22(18-38(24)2)35-31(44)26-14-21(17-39(26)3)34-29(42)9-7-6-8-10-33/h11,13-19H,6-10,12H2,1-5H3,(H,34,42)(H,35,44)(H,36,43).
What are the key properties of methyl 4-[[4-[2-[4-[[4-(6-bromohexanoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate?
methyl 4-[[4-[2-[4-[[4-(6-bromohexanoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate has a molecular weight of 696.60 g/mol, XLogP of 4.65, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[2-[4-[[4-(6-bromohexanoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 158605579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).