methyl 1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate;1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylic acid;hydrate

C37H42N10O9 — CID 157094570

IUPACmethyl 1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate;1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylic acid;hydrate
SMILESCOC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cccn3C)cn2C)cn1C.Cn1cc(NC(=O)c2cc(NC(=O)c3cccn3C)cn2C)cc1C(=O)O.O
InChIInChI=1S/C19H21N5O4.C18H19N5O4.H2O/c1-22-7-5-6-14(22)17(25)20-12-8-15(23(2)10-12)18(26)21-13-9-16(19(27)28-4)24(3)11-13;1-21-6-4-5-13(21)16(24)19-11-7-14(22(2)9-11)17(25)20-12-8-15(18(26)27)23(3)10-12;/h5-11H,1-4H3,(H,20,25)(H,21,26);4-10H,1-3H3,(H,19,24)(H,20,25)(H,26,27);1H2
InChIKeyNDNPNMUJSVWGKC-UHFFFAOYSA-N
MW770.80 g/mol
LogP3.07
Rot. Bonds10

About methyl 1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate;1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylic acid;hydrate

methyl 1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate;1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylic acid;hydrate (PubChem CID 157094570) has the molecular formula C37H42N10O9 and a molecular weight of 770.80 g/mol. Its IUPAC name is methyl 1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate;1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylic acid;hydrate.

Molecular Properties

Compound Namemethyl 1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate;1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylic acid;hydrate
PubChem CID157094570
Molecular FormulaC37H42N10O9
Molecular Weight770.80 g/mol
Exact Mass770.31
IUPAC Namemethyl 1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate;1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylic acid;hydrate
SMILESCOC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cccn3C)cn2C)cn1C.Cn1cc(NC(=O)c2cc(NC(=O)c3cccn3C)cn2C)cc1C(=O)O.O
InChIInChI=1S/C19H21N5O4.C18H19N5O4.H2O/c1-22-7-5-6-14(22)17(25)20-12-8-15(23(2)10-12)18(26)21-13-9-16(19(27)28-4)24(3)11-13;1-21-6-4-5-13(21)16(24)19-11-7-14(22(2)9-11)17(25)20-12-8-15(18(26)27)23(3)10-12;/h5-11H,1-4H3,(H,20,25)(H,21,26);4-10H,1-3H3,(H,19,24)(H,20,25)(H,26,27);1H2
InChIKeyNDNPNMUJSVWGKC-UHFFFAOYSA-N
XLogP3.07
TPSA241.08 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.80
LogP ≤ 53.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze methyl 1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate;1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylic acid;hydrate with MolForge

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Related Compounds

4-[[4-(carboxyamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylic acid
CID 71195870
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
1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carboxylic acid
CID 170939117
N-[5-(2-aminoethylcarbamoyl)-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carboxamide
CID 101100175
methyl 1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate
CID 69410524
1-methyl-4-[[1-methyl-4-(pyridine-2-carbonylamino)pyrrole-2-carbonyl]amino]pyrrole-2-carboxylic acid
CID 139332490
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-[(2,4,6-trifluorobenzoyl)amino]pyrrole-2-carboxylate
CID 75376809
methyl 4-[4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]phenyl]-1-methylpyrrole-2-carboxylate
CID 126639866
N-(4-amino-3-methoxyphenyl)-1-methylpyrrole-2-carboxamide
CID 61241405
[1-methyl-5-[[4-[1-methyl-5-(phenylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]carbamic acid
CID 135351177
methyl 4-[[5-[[5-[[5-(2-cyanoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]benzoate
CID 10675054

Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate;1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylic acid;hydrate?
The IUPAC name of methyl 1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate;1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylic acid;hydrate (CID 157094570) is methyl 1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate;1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylic acid;hydrate.
What is the SMILES notation for methyl 1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate;1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylic acid;hydrate?
The canonical SMILES for methyl 1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate;1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylic acid;hydrate is COC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cccn3C)cn2C)cn1C.Cn1cc(NC(=O)c2cc(NC(=O)c3cccn3C)cn2C)cc1C(=O)O.O.
What is the InChIKey of methyl 1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate;1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylic acid;hydrate?
The InChIKey is NDNPNMUJSVWGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O4.C18H19N5O4.H2O/c1-22-7-5-6-14(22)17(25)20-12-8-15(23(2)10-12)18(26)21-13-9-16(19(27)28-4)24(3)11-13;1-21-6-4-5-13(21)16(24)19-11-7-14(22(2)9-11)17(25)20-12-8-15(18(26)27)23(3)10-12;/h5-11H,1-4H3,(H,20,25)(H,21,26);4-10H,1-3H3,(H,19,24)(H,20,25)(H,26,27);1H2.
What are the key properties of methyl 1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate;1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylic acid;hydrate?
methyl 1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate;1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylic acid;hydrate has a molecular weight of 770.80 g/mol, XLogP of 3.07, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate;1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylic acid;hydrate is sourced from PubChem (CID 157094570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).