tert-butyl N-[2-[2-[2-[2-[3-[3-[4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate

C35H54N6O7S — CID 146662984

About tert-butyl N-[2-[2-[2-[2-[3-[3-[4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[2-[2-[3-[3-[4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 146662984) has the molecular formula C35H54N6O7S and a molecular weight of 702.92 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[2-[3-[3-[4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[2-[2-[3-[3-[4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
• PubChem CID: 146662984
• Molecular Formula: C35H54N6O7S
• Molecular Weight: 702.92 g/mol
• Exact Mass: 702.38
• IUPAC Name: tert-butyl N-[2-[2-[2-[2-[3-[3-[4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
• SMILES: Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(CCCNC(=O)CCOCCOCCOCCOCCNC(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C35H54N6O7S/c1-27-26-28-32(38-29-8-5-6-9-30(29)39-33(28)49-27)41-16-14-40(15-17-41)13-7-11-36-31(42)10-18-44-20-22-46-24-25-47-23-21-45-19-12-37-34(43)48-35(2,3)4/h5-6,8-9,26,39H,7,10-25H2,1-4H3,(H,36,42)(H,37,43)
• InChIKey: GIOABPGGYDUKAR-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 135.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.92
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-[2-[2-[2-[2-[3-[3-[4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[2-[2-[3-[3-[4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate (CID 146662984) is tert-butyl N-[2-[2-[2-[2-[3-[3-[4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[2-[2-[3-[3-[4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-[2-[2-[3-[3-[4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate is Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(CCCNC(=O)CCOCCOCCOCCOCCNC(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl N-[2-[2-[2-[2-[3-[3-[4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The InChIKey is GIOABPGGYDUKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H54N6O7S/c1-27-26-28-32(38-29-8-5-6-9-30(29)39-33(28)49-27)41-16-14-40(15-17-41)13-7-11-36-31(42)10-18-44-20-22-46-24-25-47-23-21-45-19-12-37-34(43)48-35(2,3)4/h5-6,8-9,26,39H,7,10-25H2,1-4H3,(H,36,42)(H,37,43).

What are the key properties of tert-butyl N-[2-[2-[2-[2-[3-[3-[4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

tert-butyl N-[2-[2-[2-[2-[3-[3-[4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 702.92 g/mol, XLogP of 4.30, 19 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[2-[2-[3-[3-[4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 146662984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).