tert-butyl N-[1-methyl-5-[[1-methyl-5-(pyrrolidine-1-carbonyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamate

C21H29N5O4 — CID 129236892

IUPACtert-butyl N-[1-methyl-5-[[1-methyl-5-(pyrrolidine-1-carbonyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamate
SMILESCn1cc(NC(=O)OC(C)(C)C)cc1C(=O)Nc1cc(C(=O)N2CCCC2)n(C)c1
InChIInChI=1S/C21H29N5O4/c1-21(2,3)30-20(29)23-15-10-16(24(4)13-15)18(27)22-14-11-17(25(5)12-14)19(28)26-8-6-7-9-26/h10-13H,6-9H2,1-5H3,(H,22,27)(H,23,29)
InChIKeyPUZVUBVENWAVSG-UHFFFAOYSA-N
MW415.49 g/mol
LogP3.20
Rot. Bonds4

About tert-butyl N-[1-methyl-5-[[1-methyl-5-(pyrrolidine-1-carbonyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamate

tert-butyl N-[1-methyl-5-[[1-methyl-5-(pyrrolidine-1-carbonyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamate (PubChem CID 129236892) has the molecular formula C21H29N5O4 and a molecular weight of 415.49 g/mol. Its IUPAC name is tert-butyl N-[1-methyl-5-[[1-methyl-5-(pyrrolidine-1-carbonyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-methyl-5-[[1-methyl-5-(pyrrolidine-1-carbonyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamate
PubChem CID129236892
Molecular FormulaC21H29N5O4
Molecular Weight415.49 g/mol
Exact Mass415.22
IUPAC Nametert-butyl N-[1-methyl-5-[[1-methyl-5-(pyrrolidine-1-carbonyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamate
SMILESCn1cc(NC(=O)OC(C)(C)C)cc1C(=O)Nc1cc(C(=O)N2CCCC2)n(C)c1
InChIInChI=1S/C21H29N5O4/c1-21(2,3)30-20(29)23-15-10-16(24(4)13-15)18(27)22-14-11-17(25(5)12-14)19(28)26-8-6-7-9-26/h10-13H,6-9H2,1-5H3,(H,22,27)(H,23,29)
InChIKeyPUZVUBVENWAVSG-UHFFFAOYSA-N
XLogP3.20
TPSA97.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 143423602
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
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
5-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]-1-benzothiophene-2-carboxylic acid
CID 142617368
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
tert-butyl N-[3-(pyrrolidine-1-carbonyl)phenyl]carbamate
CID 24540087
tert-butyl N-[2-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]ethyl]carbamate
CID 67389280
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-[3-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]phenyl]carbamate
CID 55532756
(5-methoxycarbonyl-1-methylpyrrol-3-yl) 1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazole-2-carboxylate
CID 59799128

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-methyl-5-[[1-methyl-5-(pyrrolidine-1-carbonyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-methyl-5-[[1-methyl-5-(pyrrolidine-1-carbonyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamate (CID 129236892) is tert-butyl N-[1-methyl-5-[[1-methyl-5-(pyrrolidine-1-carbonyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-methyl-5-[[1-methyl-5-(pyrrolidine-1-carbonyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-methyl-5-[[1-methyl-5-(pyrrolidine-1-carbonyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamate is Cn1cc(NC(=O)OC(C)(C)C)cc1C(=O)Nc1cc(C(=O)N2CCCC2)n(C)c1.
What is the InChIKey of tert-butyl N-[1-methyl-5-[[1-methyl-5-(pyrrolidine-1-carbonyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamate?
The InChIKey is PUZVUBVENWAVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O4/c1-21(2,3)30-20(29)23-15-10-16(24(4)13-15)18(27)22-14-11-17(25(5)12-14)19(28)26-8-6-7-9-26/h10-13H,6-9H2,1-5H3,(H,22,27)(H,23,29).
What are the key properties of tert-butyl N-[1-methyl-5-[[1-methyl-5-(pyrrolidine-1-carbonyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamate?
tert-butyl N-[1-methyl-5-[[1-methyl-5-(pyrrolidine-1-carbonyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamate has a molecular weight of 415.49 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-methyl-5-[[1-methyl-5-(pyrrolidine-1-carbonyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamate is sourced from PubChem (CID 129236892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).