tert-butyl N-[1-[2-(2-aminoethyldisulfanyl)ethylamino]-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-oxopentan-2-yl]carbamate

C25H48N6O7S2 — CID 88559431

About tert-butyl N-[1-[2-(2-aminoethyldisulfanyl)ethylamino]-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[2-(2-aminoethyldisulfanyl)ethylamino]-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-oxopentan-2-yl]carbamate (PubChem CID 88559431) has the molecular formula C25H48N6O7S2 and a molecular weight of 608.83 g/mol. Its IUPAC name is tert-butyl N-[1-[2-(2-aminoethyldisulfanyl)ethylamino]-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[2-(2-aminoethyldisulfanyl)ethylamino]-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-oxopentan-2-yl]carbamate
• PubChem CID: 88559431
• Molecular Formula: C25H48N6O7S2
• Molecular Weight: 608.83 g/mol
• Exact Mass: 608.30
• IUPAC Name: tert-butyl N-[1-[2-(2-aminoethyldisulfanyl)ethylamino]-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-oxopentan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(=NCCCC(NC(=O)OC(C)(C)C)C(=O)NCCSSCCN)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H48N6O7S2/c1-23(2,3)36-20(33)29-17(18(32)27-14-16-40-39-15-12-26)11-10-13-28-19(30-21(34)37-24(4,5)6)31-22(35)38-25(7,8)9/h17H,10-16,26H2,1-9H3,(H,27,32)(H,29,33)(H2,28,30,31,34,35)
• InChIKey: DVXPDTOWIULRPV-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 182.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.83
LogP ≤ 5	3.52
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'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-(2-aminoethyldisulfanyl)ethylamino]-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[2-(2-aminoethyldisulfanyl)ethylamino]-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-oxopentan-2-yl]carbamate (CID 88559431) is tert-butyl N-[1-[2-(2-aminoethyldisulfanyl)ethylamino]-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[2-(2-aminoethyldisulfanyl)ethylamino]-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[2-(2-aminoethyldisulfanyl)ethylamino]-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-oxopentan-2-yl]carbamate is CC(C)(C)OC(=O)NC(=NCCCC(NC(=O)OC(C)(C)C)C(=O)NCCSSCCN)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[1-[2-(2-aminoethyldisulfanyl)ethylamino]-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-oxopentan-2-yl]carbamate?

The InChIKey is DVXPDTOWIULRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48N6O7S2/c1-23(2,3)36-20(33)29-17(18(32)27-14-16-40-39-15-12-26)11-10-13-28-19(30-21(34)37-24(4,5)6)31-22(35)38-25(7,8)9/h17H,10-16,26H2,1-9H3,(H,27,32)(H,29,33)(H2,28,30,31,34,35).

What are the key properties of tert-butyl N-[1-[2-(2-aminoethyldisulfanyl)ethylamino]-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-oxopentan-2-yl]carbamate?

tert-butyl N-[1-[2-(2-aminoethyldisulfanyl)ethylamino]-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-oxopentan-2-yl]carbamate has a molecular weight of 608.83 g/mol, XLogP of 3.52, 12 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-aminoethyldisulfanyl)ethylamino]-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 88559431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).