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

C29H36ClN5O4S — CID 176974004

About 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

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 (PubChem CID 176974004) has the molecular formula C29H36ClN5O4S and a molecular weight of 586.16 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 176974004
• Molecular Formula: C29H36ClN5O4S
• Molecular Weight: 586.16 g/mol
• Exact Mass: 585.22
• IUPAC Name: 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
• SMILES: CCC1CC(C(=O)NCc2cc3c(s2)CN(C(=O)OC(C)(C)C)C3)n2c1c(Cl)nc(NCC1=CCCC=C1)c2=O
• InChI: InChI=1S/C29H36ClN5O4S/c1-5-18-12-21(35-23(18)24(30)33-25(27(35)37)31-13-17-9-7-6-8-10-17)26(36)32-14-20-11-19-15-34(16-22(19)40-20)28(38)39-29(2,3)4/h7,9-11,18,21H,5-6,8,12-16H2,1-4H3,(H,31,33)(H,32,36)
• InChIKey: KKFLFPZWSLAOQN-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 105.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.16
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCC1CC(C(=O)NCc2cc3c(s2)CN(C(=O)OC(C)(C)C)C3)n2c1c(Cl)nc(NCC1=CCCC=C1)c2=O.

What is the InChIKey of 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?

The InChIKey is KKFLFPZWSLAOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN5O4S/c1-5-18-12-21(35-23(18)24(30)33-25(27(35)37)31-13-17-9-7-6-8-10-17)26(36)32-14-20-11-19-15-34(16-22(19)40-20)28(38)39-29(2,3)4/h7,9-11,18,21H,5-6,8,12-16H2,1-4H3,(H,31,33)(H,32,36).

What are the key properties of 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?

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 has a molecular weight of 586.16 g/mol, XLogP of 5.65, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 176974004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).