tert-butyl N-[1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-4-[3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]butylsulfanyl]-1-oxobutan-2-yl]carbamate

C29H57N5O9S — CID 176682074

About tert-butyl N-[1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-4-[3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]butylsulfanyl]-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-4-[3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]butylsulfanyl]-1-oxobutan-2-yl]carbamate (PubChem CID 176682074) has the molecular formula C29H57N5O9S and a molecular weight of 651.87 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-4-[3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]butylsulfanyl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-4-[3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]butylsulfanyl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 176682074
• Molecular Formula: C29H57N5O9S
• Molecular Weight: 651.87 g/mol
• Exact Mass: 651.39
• IUPAC Name: tert-butyl N-[1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-4-[3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]butylsulfanyl]-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NCC(CCSCCC(NC(=O)OC(C)(C)C)C(=O)NCCOCCOCCN)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C29H57N5O9S/c1-27(2,3)41-24(36)32-20-21(33-25(37)42-28(4,5)6)10-18-44-19-11-22(34-26(38)43-29(7,8)9)23(35)31-13-15-40-17-16-39-14-12-30/h21-22H,10-20,30H2,1-9H3,(H,31,35)(H,32,36)(H,33,37)(H,34,38)
• InChIKey: HHGMCBUXNXTHEA-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 188.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.87
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-4-[3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]butylsulfanyl]-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-4-[3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]butylsulfanyl]-1-oxobutan-2-yl]carbamate (CID 176682074) is tert-butyl N-[1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-4-[3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]butylsulfanyl]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-4-[3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]butylsulfanyl]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-4-[3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]butylsulfanyl]-1-oxobutan-2-yl]carbamate is CC(C)(C)OC(=O)NCC(CCSCCC(NC(=O)OC(C)(C)C)C(=O)NCCOCCOCCN)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-4-[3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]butylsulfanyl]-1-oxobutan-2-yl]carbamate?

The InChIKey is HHGMCBUXNXTHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H57N5O9S/c1-27(2,3)41-24(36)32-20-21(33-25(37)42-28(4,5)6)10-18-44-19-11-22(34-26(38)43-29(7,8)9)23(35)31-13-15-40-17-16-39-14-12-30/h21-22H,10-20,30H2,1-9H3,(H,31,35)(H,32,36)(H,33,37)(H,34,38).

What are the key properties of tert-butyl N-[1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-4-[3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]butylsulfanyl]-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-4-[3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]butylsulfanyl]-1-oxobutan-2-yl]carbamate has a molecular weight of 651.87 g/mol, XLogP of 2.92, 19 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-4-[3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]butylsulfanyl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 176682074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).