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

C35H43N5O4S — CID 176974067

IUPACtert-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
SMILESC=C/C=C(\C=C)c1cccc(CNc2ncc3n(c2=O)C(C(=O)NCc2cc4c(s2)CN(C(=O)OC(C)(C)C)C4)CC3)c1.CC
InChIInChI=1S/C33H37N5O4S.C2H6/c1-6-9-22(7-2)23-11-8-10-21(14-23)16-34-29-31(40)38-25(17-35-29)12-13-27(38)30(39)36-18-26-15-24-19-37(20-28(24)43-26)32(41)42-33(3,4)5;1-2/h6-11,14-15,17,27H,1-2,12-13,16,18-20H2,3-5H3,(H,34,35)(H,36,39);1-2H3/b22-9+;
InChIKeyLBXJYURLFSBMFE-PXSFLOMMSA-N
MW629.83 g/mol
LogP6.75
Rot. Bonds9

About 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

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 (PubChem CID 176974067) has the molecular formula C35H43N5O4S and a molecular weight of 629.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID176974067
Molecular FormulaC35H43N5O4S
Molecular Weight629.83 g/mol
Exact Mass629.30
IUPAC Nametert-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
SMILESC=C/C=C(\C=C)c1cccc(CNc2ncc3n(c2=O)C(C(=O)NCc2cc4c(s2)CN(C(=O)OC(C)(C)C)C4)CC3)c1.CC
InChIInChI=1S/C33H37N5O4S.C2H6/c1-6-9-22(7-2)23-11-8-10-21(14-23)16-34-29-31(40)38-25(17-35-29)12-13-27(38)30(39)36-18-26-15-24-19-37(20-28(24)43-26)32(41)42-33(3,4)5;1-2/h6-11,14-15,17,27H,1-2,12-13,16,18-20H2,3-5H3,(H,34,35)(H,36,39);1-2H3/b22-9+;
InChIKeyLBXJYURLFSBMFE-PXSFLOMMSA-N
XLogP6.75
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.83
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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;butylbenzene
CID 176973940
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-[[[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)-N-[(6-amino-3-pyridinyl)methyl]-3-[(3,5-dimethylphenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide
CID 177114870
3-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]methyl]benzoic acid
CID 172875964
3-[(3,5-dimethylphenyl)methylamino]-4-oxo-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide
CID 177114746
tert-butyl 2-(benzylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 162717435
(6S)-3-[(3-methoxy-5-methylphenyl)methylamino]-N-[(6-methyl-1H-pyrrolo[3,2-c]pyridin-2-yl)methyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide
CID 177114726
5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxylic acid
CID 82379362
tert-butyl 4-(benzylamino)-1,3-dihydroisoindole-2-carboxylate
CID 172613733
N-(5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-ylmethyl)-3-[1-(3-methylphenyl)ethylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
CID 171654946

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C/C=C(\C=C)c1cccc(CNc2ncc3n(c2=O)C(C(=O)NCc2cc4c(s2)CN(C(=O)OC(C)(C)C)C4)CC3)c1.CC.
What is the InChIKey of 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?
The InChIKey is LBXJYURLFSBMFE-PXSFLOMMSA-N. The full InChI is InChI=1S/C33H37N5O4S.C2H6/c1-6-9-22(7-2)23-11-8-10-21(14-23)16-34-29-31(40)38-25(17-35-29)12-13-27(38)30(39)36-18-26-15-24-19-37(20-28(24)43-26)32(41)42-33(3,4)5;1-2/h6-11,14-15,17,27H,1-2,12-13,16,18-20H2,3-5H3,(H,34,35)(H,36,39);1-2H3/b22-9+;.
What are the key properties of 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?
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 has a molecular weight of 629.83 g/mol, XLogP of 6.75, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176974067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).