tert-butyl N-[1-methyl-5-[[4-[1-methyl-5-(phenylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]carbamate

C29H31N5O4 — CID 139573166

IUPACtert-butyl N-[1-methyl-5-[[4-[1-methyl-5-(phenylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]carbamate
SMILESCn1cc(NC(=O)OC(C)(C)C)cc1C(=O)Nc1ccc(-c2cc(C(=O)Nc3ccccc3)n(C)c2)cc1
InChIInChI=1S/C29H31N5O4/c1-29(2,3)38-28(37)32-23-16-25(34(5)18-23)27(36)31-22-13-11-19(12-14-22)20-15-24(33(4)17-20)26(35)30-21-9-7-6-8-10-21/h6-18H,1-5H3,(H,30,35)(H,31,36)(H,32,37)
InChIKeyLTNFREGMTNRSFC-UHFFFAOYSA-N
MW513.60 g/mol
LogP5.88
Rot. Bonds6

About tert-butyl N-[1-methyl-5-[[4-[1-methyl-5-(phenylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]carbamate

tert-butyl N-[1-methyl-5-[[4-[1-methyl-5-(phenylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]carbamate (PubChem CID 139573166) has the molecular formula C29H31N5O4 and a molecular weight of 513.60 g/mol. Its IUPAC name is tert-butyl N-[1-methyl-5-[[4-[1-methyl-5-(phenylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-methyl-5-[[4-[1-methyl-5-(phenylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]carbamate
PubChem CID139573166
Molecular FormulaC29H31N5O4
Molecular Weight513.60 g/mol
Exact Mass513.24
IUPAC Nametert-butyl N-[1-methyl-5-[[4-[1-methyl-5-(phenylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]carbamate
SMILESCn1cc(NC(=O)OC(C)(C)C)cc1C(=O)Nc1ccc(-c2cc(C(=O)Nc3ccccc3)n(C)c2)cc1
InChIInChI=1S/C29H31N5O4/c1-29(2,3)38-28(37)32-23-16-25(34(5)18-23)27(36)31-22-13-11-19(12-14-22)20-15-24(33(4)17-20)26(35)30-21-9-7-6-8-10-21/h6-18H,1-5H3,(H,30,35)(H,31,36)(H,32,37)
InChIKeyLTNFREGMTNRSFC-UHFFFAOYSA-N
XLogP5.88
TPSA106.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.60
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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-[[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
[1-methyl-5-[[4-[1-methyl-5-(phenylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]carbamic acid
CID 135351177
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
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
tert-butyl N-[5-[[5-[hydroxy(methoxy)methyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamate
CID 143423602
5-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]-1-benzothiophene-2-carboxylic acid
CID 142617368
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
tert-butyl N-[4-(5-acetyl-1-methylpyrrol-3-yl)phenyl]carbamate;tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 159624910
methyl 4-[4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]phenyl]-1-methylpyrrole-2-carboxylate
CID 126639866
tert-butyl N-phenylcarbamate;ethane;molecular hydrogen
CID 143200199

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-methyl-5-[[4-[1-methyl-5-(phenylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-methyl-5-[[4-[1-methyl-5-(phenylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]carbamate (CID 139573166) is tert-butyl N-[1-methyl-5-[[4-[1-methyl-5-(phenylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-methyl-5-[[4-[1-methyl-5-(phenylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-methyl-5-[[4-[1-methyl-5-(phenylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]carbamate is Cn1cc(NC(=O)OC(C)(C)C)cc1C(=O)Nc1ccc(-c2cc(C(=O)Nc3ccccc3)n(C)c2)cc1.
What is the InChIKey of tert-butyl N-[1-methyl-5-[[4-[1-methyl-5-(phenylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]carbamate?
The InChIKey is LTNFREGMTNRSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O4/c1-29(2,3)38-28(37)32-23-16-25(34(5)18-23)27(36)31-22-13-11-19(12-14-22)20-15-24(33(4)17-20)26(35)30-21-9-7-6-8-10-21/h6-18H,1-5H3,(H,30,35)(H,31,36)(H,32,37).
What are the key properties of tert-butyl N-[1-methyl-5-[[4-[1-methyl-5-(phenylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]carbamate?
tert-butyl N-[1-methyl-5-[[4-[1-methyl-5-(phenylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]carbamate has a molecular weight of 513.60 g/mol, XLogP of 5.88, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-methyl-5-[[4-[1-methyl-5-(phenylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]carbamate is sourced from PubChem (CID 139573166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).