prop-2-enyl N-[4-[[1-methyl-4-[4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]phenyl]pyrrole-2-carbonyl]amino]phenyl]carbamate

C33H36N6O6 — CID 162489070

IUPACprop-2-enyl N-[4-[[1-methyl-4-[4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]phenyl]pyrrole-2-carbonyl]amino]phenyl]carbamate
SMILESC=CCOC(=O)Nc1ccc(NC(=O)c2cc(-c3ccc(NC(=O)c4cc(NC(=O)OC(C)(C)C)cn4C)cc3)cn2C)cc1
InChIInChI=1S/C33H36N6O6/c1-7-16-44-31(42)36-25-14-12-24(13-15-25)35-29(40)27-17-22(19-38(27)5)21-8-10-23(11-9-21)34-30(41)28-18-26(20-39(28)6)37-32(43)45-33(2,3)4/h7-15,17-20H,1,16H2,2-6H3,(H,34,41)(H,35,40)(H,36,42)(H,37,43)
InChIKeyMWSXRPGRPHKACT-UHFFFAOYSA-N
MW612.69 g/mol
LogP6.62
Rot. Bonds9

About prop-2-enyl N-[4-[[1-methyl-4-[4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]phenyl]pyrrole-2-carbonyl]amino]phenyl]carbamate

prop-2-enyl N-[4-[[1-methyl-4-[4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]phenyl]pyrrole-2-carbonyl]amino]phenyl]carbamate (PubChem CID 162489070) has the molecular formula C33H36N6O6 and a molecular weight of 612.69 g/mol. Its IUPAC name is prop-2-enyl N-[4-[[1-methyl-4-[4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]phenyl]pyrrole-2-carbonyl]amino]phenyl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[4-[[1-methyl-4-[4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]phenyl]pyrrole-2-carbonyl]amino]phenyl]carbamate
PubChem CID162489070
Molecular FormulaC33H36N6O6
Molecular Weight612.69 g/mol
Exact Mass612.27
IUPAC Nameprop-2-enyl N-[4-[[1-methyl-4-[4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]phenyl]pyrrole-2-carbonyl]amino]phenyl]carbamate
SMILESC=CCOC(=O)Nc1ccc(NC(=O)c2cc(-c3ccc(NC(=O)c4cc(NC(=O)OC(C)(C)C)cn4C)cc3)cn2C)cc1
InChIInChI=1S/C33H36N6O6/c1-7-16-44-31(42)36-25-14-12-24(13-15-25)35-29(40)27-17-22(19-38(27)5)21-8-10-23(11-9-21)34-30(41)28-18-26(20-39(28)6)37-32(43)45-33(2,3)4/h7-15,17-20H,1,16H2,2-6H3,(H,34,41)(H,35,40)(H,36,42)(H,37,43)
InChIKeyMWSXRPGRPHKACT-UHFFFAOYSA-N
XLogP6.62
TPSA144.72 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.69
LogP ≤ 56.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-methyl-5-[[4-[1-methyl-5-(phenylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]carbamate
CID 139573166
tert-butyl N-[1-methyl-5-[[4-[1-methyl-5-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]carbamate
CID 142617320
prop-2-enyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 102027973
tert-butyl N-[1-methyl-5-[[4-[1-methyl-5-(2-phenylacetyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]carbamate;1-methyl-4-[4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]phenyl]pyrrole-2-carboxylic acid
CID 158727360
prop-2-enyl N-[4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]phenyl]carbamate;hydrochloride
CID 171802265
methyl 1-methyl-4-(prop-2-enoxycarbonylamino)pyrrole-2-carboxylate
CID 171802130
methyl 1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]phenyl]imidazole-2-carboxylate
CID 67253107
tert-butyl N-[1-methyl-5-[[1-methyl-5-(pyrrolidine-1-carbonyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamate
CID 129236892
[1-methyl-5-[[4-[1-methyl-5-(phenylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]carbamic acid
CID 135351177
prop-2-enyl N-[2-[4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carbonyl]amino]phenyl]-1H-indol-5-yl]carbamate
CID 145425051
tert-butyl N-[5-[[5-[hydroxy(methoxy)methyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamate
CID 143423602
tert-butyl N-[3-[[1-methyl-5-[[1-methyl-5-[3-[[1-methyl-4-[[1-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]amino]-3-oxopropyl]carbamate;tert-butyl N-[1-methyl-5-[[1-methyl-5-[3-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamate
CID 159075818

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[4-[[1-methyl-4-[4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]phenyl]pyrrole-2-carbonyl]amino]phenyl]carbamate?
The IUPAC name of prop-2-enyl N-[4-[[1-methyl-4-[4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]phenyl]pyrrole-2-carbonyl]amino]phenyl]carbamate (CID 162489070) is prop-2-enyl N-[4-[[1-methyl-4-[4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]phenyl]pyrrole-2-carbonyl]amino]phenyl]carbamate.
What is the SMILES notation for prop-2-enyl N-[4-[[1-methyl-4-[4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]phenyl]pyrrole-2-carbonyl]amino]phenyl]carbamate?
The canonical SMILES for prop-2-enyl N-[4-[[1-methyl-4-[4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]phenyl]pyrrole-2-carbonyl]amino]phenyl]carbamate is C=CCOC(=O)Nc1ccc(NC(=O)c2cc(-c3ccc(NC(=O)c4cc(NC(=O)OC(C)(C)C)cn4C)cc3)cn2C)cc1.
What is the InChIKey of prop-2-enyl N-[4-[[1-methyl-4-[4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]phenyl]pyrrole-2-carbonyl]amino]phenyl]carbamate?
The InChIKey is MWSXRPGRPHKACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O6/c1-7-16-44-31(42)36-25-14-12-24(13-15-25)35-29(40)27-17-22(19-38(27)5)21-8-10-23(11-9-21)34-30(41)28-18-26(20-39(28)6)37-32(43)45-33(2,3)4/h7-15,17-20H,1,16H2,2-6H3,(H,34,41)(H,35,40)(H,36,42)(H,37,43).
What are the key properties of prop-2-enyl N-[4-[[1-methyl-4-[4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]phenyl]pyrrole-2-carbonyl]amino]phenyl]carbamate?
prop-2-enyl N-[4-[[1-methyl-4-[4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]phenyl]pyrrole-2-carbonyl]amino]phenyl]carbamate has a molecular weight of 612.69 g/mol, XLogP of 6.62, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[4-[[1-methyl-4-[4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]phenyl]pyrrole-2-carbonyl]amino]phenyl]carbamate is sourced from PubChem (CID 162489070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).