tert-butyl 2-[[(3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carbonyl)amino]methyl]-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate;butylbenzene

C30H39N5O4S — CID 176973940

IUPACtert-butyl 2-[[(3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carbonyl)amino]methyl]-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate;butylbenzene
SMILESCC(C)(C)OC(=O)N1Cc2cc(CNC(=O)C3CCc4cnc(N)c(=O)n43)sc2C1.CCCCc1ccccc1
InChIInChI=1S/C20H25N5O4S.C10H14/c1-20(2,3)29-19(28)24-9-11-6-13(30-15(11)10-24)8-23-17(26)14-5-4-12-7-22-16(21)18(27)25(12)14;1-2-3-7-10-8-5-4-6-9-10/h6-7,14H,4-5,8-10H2,1-3H3,(H2,21,22)(H,23,26);4-6,8-9H,2-3,7H2,1H3
InChIKeyPCGIFKQQYGQOHH-UHFFFAOYSA-N
MW565.74 g/mol
LogP4.97
Rot. Bonds6

About tert-butyl 2-[[(3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carbonyl)amino]methyl]-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate;butylbenzene

tert-butyl 2-[[(3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carbonyl)amino]methyl]-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate;butylbenzene (PubChem CID 176973940) has the molecular formula C30H39N5O4S and a molecular weight of 565.74 g/mol. Its IUPAC name is tert-butyl 2-[[(3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carbonyl)amino]methyl]-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate;butylbenzene.

Molecular Properties

Compound Nametert-butyl 2-[[(3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carbonyl)amino]methyl]-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate;butylbenzene
PubChem CID176973940
Molecular FormulaC30H39N5O4S
Molecular Weight565.74 g/mol
Exact Mass565.27
IUPAC Nametert-butyl 2-[[(3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carbonyl)amino]methyl]-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate;butylbenzene
SMILESCC(C)(C)OC(=O)N1Cc2cc(CNC(=O)C3CCc4cnc(N)c(=O)n43)sc2C1.CCCCc1ccccc1
InChIInChI=1S/C20H25N5O4S.C10H14/c1-20(2,3)29-19(28)24-9-11-6-13(30-15(11)10-24)8-23-17(26)14-5-4-12-7-22-16(21)18(27)25(12)14;1-2-3-7-10-8-5-4-6-9-10/h6-7,14H,4-5,8-10H2,1-3H3,(H2,21,22)(H,23,26);4-6,8-9H,2-3,7H2,1H3
InChIKeyPCGIFKQQYGQOHH-UHFFFAOYSA-N
XLogP4.97
TPSA119.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.74
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[[(3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carbonyl)amino]methyl]-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate;butylbenzene with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-[[(3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carbonyl)amino]methyl]-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate;5-phenyl-2,3-dihydro-1H-indene
CID 176973989
tert-butyl 2-[[[3-[[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carbonyl]amino]methyl]-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate;ethane
CID 176974067
3-[[cyclopentyl(phenyl)methyl]amino]-N-(5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-ylmethyl)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide
CID 176974031
tert-butyl 2-[[[1-chloro-3-(cyclohexa-1,5-dien-1-ylmethylamino)-8-ethyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carbonyl]amino]methyl]-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate
CID 176974004
3-(benzylamino)-N-(5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-ylmethyl)-8-ethyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;ethane
CID 176974163
(6S)-4-oxo-3-(3-phenylpropylamino)-N-(thieno[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
CID 178138265
N-[(6-aminothieno[3,2-c]pyridin-2-yl)methyl]-8-methyl-4-oxo-3-(3-phenylpropylamino)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
CID 178138672
5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxylic acid
CID 82379362
tert-butyl 2-(benzylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 162717435
tert-butyl 5-[[[butyl(phenyl)carbamoyl]amino]methyl]-1,3-dihydroisoindole-2-carboxylate
CID 156873798
tert-butyl 5-(benzylamino)-1,3-dihydroisoindole-2-carboxylate
CID 130845519
tert-butyl N-[2-[[[(6S)-3-[(5-benzyl-1,3,4-thiadiazole-2-carbonyl)amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]methyl]thieno[3,2-c]pyridin-6-yl]carbamate
CID 178137653

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carbonyl)amino]methyl]-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate;butylbenzene?
The IUPAC name of tert-butyl 2-[[(3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carbonyl)amino]methyl]-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate;butylbenzene (CID 176973940) is tert-butyl 2-[[(3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carbonyl)amino]methyl]-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate;butylbenzene.
What is the SMILES notation for tert-butyl 2-[[(3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carbonyl)amino]methyl]-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate;butylbenzene?
The canonical SMILES for tert-butyl 2-[[(3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carbonyl)amino]methyl]-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate;butylbenzene is CC(C)(C)OC(=O)N1Cc2cc(CNC(=O)C3CCc4cnc(N)c(=O)n43)sc2C1.CCCCc1ccccc1.
What is the InChIKey of tert-butyl 2-[[(3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carbonyl)amino]methyl]-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate;butylbenzene?
The InChIKey is PCGIFKQQYGQOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4S.C10H14/c1-20(2,3)29-19(28)24-9-11-6-13(30-15(11)10-24)8-23-17(26)14-5-4-12-7-22-16(21)18(27)25(12)14;1-2-3-7-10-8-5-4-6-9-10/h6-7,14H,4-5,8-10H2,1-3H3,(H2,21,22)(H,23,26);4-6,8-9H,2-3,7H2,1H3.
What are the key properties of tert-butyl 2-[[(3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carbonyl)amino]methyl]-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate;butylbenzene?
tert-butyl 2-[[(3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carbonyl)amino]methyl]-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate;butylbenzene has a molecular weight of 565.74 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carbonyl)amino]methyl]-4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate;butylbenzene is sourced from PubChem (CID 176973940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).