tert-butyl N-[4-[[2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]butyl]carbamate

C33H46N6O4S2 — CID 126577133

About tert-butyl N-[4-[[2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]butyl]carbamate

tert-butyl N-[4-[[2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]butyl]carbamate (PubChem CID 126577133) has the molecular formula C33H46N6O4S2 and a molecular weight of 654.90 g/mol. Its IUPAC name is tert-butyl N-[4-[[2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]butyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]butyl]carbamate
• PubChem CID: 126577133
• Molecular Formula: C33H46N6O4S2
• Molecular Weight: 654.90 g/mol
• Exact Mass: 654.30
• IUPAC Name: tert-butyl N-[4-[[2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]butyl]carbamate
• SMILES: CCN1CCc2c(sc(-n3cccc3)c2CNC(=O)Nc2sc3c(c2C(=O)NCCCCNC(=O)OC(C)(C)C)CCCC3)C1
• InChI: InChI=1S/C33H46N6O4S2/c1-5-38-19-14-22-24(30(45-26(22)21-38)39-17-10-11-18-39)20-36-31(41)37-29-27(23-12-6-7-13-25(23)44-29)28(40)34-15-8-9-16-35-32(42)43-33(2,3)4/h10-11,17-18H,5-9,12-16,19-21H2,1-4H3,(H,34,40)(H,35,42)(H2,36,37,41)
• InChIKey: WYXVVIJISYIZLK-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 116.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.90
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]butyl]carbamate?

The IUPAC name of tert-butyl N-[4-[[2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]butyl]carbamate (CID 126577133) is tert-butyl N-[4-[[2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]butyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[[2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]butyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[[2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]butyl]carbamate is CCN1CCc2c(sc(-n3cccc3)c2CNC(=O)Nc2sc3c(c2C(=O)NCCCCNC(=O)OC(C)(C)C)CCCC3)C1.

What is the InChIKey of tert-butyl N-[4-[[2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]butyl]carbamate?

The InChIKey is WYXVVIJISYIZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N6O4S2/c1-5-38-19-14-22-24(30(45-26(22)21-38)39-17-10-11-18-39)20-36-31(41)37-29-27(23-12-6-7-13-25(23)44-29)28(40)34-15-8-9-16-35-32(42)43-33(2,3)4/h10-11,17-18H,5-9,12-16,19-21H2,1-4H3,(H,34,40)(H,35,42)(H2,36,37,41).

What are the key properties of tert-butyl N-[4-[[2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]butyl]carbamate?

tert-butyl N-[4-[[2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]butyl]carbamate has a molecular weight of 654.90 g/mol, XLogP of 6.21, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]butyl]carbamate is sourced from PubChem (CID 126577133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).