tert-butyl N-[2-[2-[2-[5-(diaminomethylideneamino)pentanoylamino]-6-[[3-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethylsulfanyl]-5-(trifluoromethyl)phenyl]carbamoyl]benzoyl]amino]-4-(trifluoromethyl)phenyl]sulfanylethylamino]-2-oxoethyl]carbamate

C52H70F6N14O10S2 — CID 89083198

About tert-butyl N-[2-[2-[2-[5-(diaminomethylideneamino)pentanoylamino]-6-[[3-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethylsulfanyl]-5-(trifluoromethyl)phenyl]carbamoyl]benzoyl]amino]-4-(trifluoromethyl)phenyl]sulfanylethylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[2-[2-[5-(diaminomethylideneamino)pentanoylamino]-6-[[3-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethylsulfanyl]-5-(trifluoromethyl)phenyl]carbamoyl]benzoyl]amino]-4-(trifluoromethyl)phenyl]sulfanylethylamino]-2-oxoethyl]carbamate (PubChem CID 89083198) has the molecular formula C52H70F6N14O10S2 and a molecular weight of 1229.34 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[5-(diaminomethylideneamino)pentanoylamino]-6-[[3-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethylsulfanyl]-5-(trifluoromethyl)phenyl]carbamoyl]benzoyl]amino]-4-(trifluoromethyl)phenyl]sulfanylethylamino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[2-[5-(diaminomethylideneamino)pentanoylamino]-6-[[3-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethylsulfanyl]-5-(trifluoromethyl)phenyl]carbamoyl]benzoyl]amino]-4-(trifluoromethyl)phenyl]sulfanylethylamino]-2-oxoethyl]carbamate
• PubChem CID: 89083198
• Molecular Formula: C52H70F6N14O10S2
• Molecular Weight: 1229.34 g/mol
• Exact Mass: 1228.47
• IUPAC Name: tert-butyl N-[2-[2-[2-[5-(diaminomethylideneamino)pentanoylamino]-6-[[3-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethylsulfanyl]-5-(trifluoromethyl)phenyl]carbamoyl]benzoyl]amino]-4-(trifluoromethyl)phenyl]sulfanylethylamino]-2-oxoethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCC(=O)NCCSc1c(NC(=O)CCCCN=C(N)N)cc(C(F)(F)F)cc1NC(=O)c1cccc(C(=O)Nc2cc(C(F)(F)F)cc(NC(=O)CCCCN=C(N)N)c2SCCNC(=O)CNC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C52H70F6N14O10S2/c1-49(2,3)81-47(79)67-27-39(75)63-18-20-83-41-33(69-37(73)14-7-9-16-65-45(59)60)23-31(51(53,54)55)25-35(41)71-43(77)29-12-11-13-30(22-29)44(78)72-36-26-32(52(56,57)58)24-34(70-38(74)15-8-10-17-66-46(61)62)42(36)84-21-19-64-40(76)28-68-48(80)82-50(4,5)6/h11-13,22-26H,7-10,14-21,27-28H2,1-6H3,(H,63,75)(H,64,76)(H,67,79)(H,68,80)(H,69,73)(H,70,74)(H,71,77)(H,72,78)(H4,59,60,65)(H4,61,62,66)
• InChIKey: LTPSBPIIRGVWNL-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 380.06 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 14
• Rotatable Bonds: 28
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1229.34
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[2-[2-[2-[5-(diaminomethylideneamino)pentanoylamino]-6-[[3-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethylsulfanyl]-5-(trifluoromethyl)phenyl]carbamoyl]benzoyl]amino]-4-(trifluoromethyl)phenyl]sulfanylethylamino]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[2-[5-(diaminomethylideneamino)pentanoylamino]-6-[[3-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethylsulfanyl]-5-(trifluoromethyl)phenyl]carbamoyl]benzoyl]amino]-4-(trifluoromethyl)phenyl]sulfanylethylamino]-2-oxoethyl]carbamate (CID 89083198) is tert-butyl N-[2-[2-[2-[5-(diaminomethylideneamino)pentanoylamino]-6-[[3-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethylsulfanyl]-5-(trifluoromethyl)phenyl]carbamoyl]benzoyl]amino]-4-(trifluoromethyl)phenyl]sulfanylethylamino]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[2-[5-(diaminomethylideneamino)pentanoylamino]-6-[[3-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethylsulfanyl]-5-(trifluoromethyl)phenyl]carbamoyl]benzoyl]amino]-4-(trifluoromethyl)phenyl]sulfanylethylamino]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-[2-[5-(diaminomethylideneamino)pentanoylamino]-6-[[3-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethylsulfanyl]-5-(trifluoromethyl)phenyl]carbamoyl]benzoyl]amino]-4-(trifluoromethyl)phenyl]sulfanylethylamino]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)NCCSc1c(NC(=O)CCCCN=C(N)N)cc(C(F)(F)F)cc1NC(=O)c1cccc(C(=O)Nc2cc(C(F)(F)F)cc(NC(=O)CCCCN=C(N)N)c2SCCNC(=O)CNC(=O)OC(C)(C)C)c1.

What is the InChIKey of tert-butyl N-[2-[2-[2-[5-(diaminomethylideneamino)pentanoylamino]-6-[[3-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethylsulfanyl]-5-(trifluoromethyl)phenyl]carbamoyl]benzoyl]amino]-4-(trifluoromethyl)phenyl]sulfanylethylamino]-2-oxoethyl]carbamate?

The InChIKey is LTPSBPIIRGVWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H70F6N14O10S2/c1-49(2,3)81-47(79)67-27-39(75)63-18-20-83-41-33(69-37(73)14-7-9-16-65-45(59)60)23-31(51(53,54)55)25-35(41)71-43(77)29-12-11-13-30(22-29)44(78)72-36-26-32(52(56,57)58)24-34(70-38(74)15-8-10-17-66-46(61)62)42(36)84-21-19-64-40(76)28-68-48(80)82-50(4,5)6/h11-13,22-26H,7-10,14-21,27-28H2,1-6H3,(H,63,75)(H,64,76)(H,67,79)(H,68,80)(H,69,73)(H,70,74)(H,71,77)(H,72,78)(H4,59,60,65)(H4,61,62,66).

What are the key properties of tert-butyl N-[2-[2-[2-[5-(diaminomethylideneamino)pentanoylamino]-6-[[3-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethylsulfanyl]-5-(trifluoromethyl)phenyl]carbamoyl]benzoyl]amino]-4-(trifluoromethyl)phenyl]sulfanylethylamino]-2-oxoethyl]carbamate?

tert-butyl N-[2-[2-[2-[5-(diaminomethylideneamino)pentanoylamino]-6-[[3-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethylsulfanyl]-5-(trifluoromethyl)phenyl]carbamoyl]benzoyl]amino]-4-(trifluoromethyl)phenyl]sulfanylethylamino]-2-oxoethyl]carbamate has a molecular weight of 1229.34 g/mol, XLogP of 6.46, 28 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[2-[5-(diaminomethylideneamino)pentanoylamino]-6-[[3-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethylsulfanyl]-5-(trifluoromethyl)phenyl]carbamoyl]benzoyl]amino]-4-(trifluoromethyl)phenyl]sulfanylethylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 89083198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).