N-[2-(2-aminoethylsulfanyl)-3-[[3-[3-(3-aminopropylamino)-5-(2-fluoropropan-2-yl)phenoxy]phenyl]carbamoylamino]-5-(1,1-difluoroethyl)phenyl]-5-(diaminomethylideneamino)pentanamide

C35H48F3N9O3S — CID 90222599

About N-[2-(2-aminoethylsulfanyl)-3-[[3-[3-(3-aminopropylamino)-5-(2-fluoropropan-2-yl)phenoxy]phenyl]carbamoylamino]-5-(1,1-difluoroethyl)phenyl]-5-(diaminomethylideneamino)pentanamide

N-[2-(2-aminoethylsulfanyl)-3-[[3-[3-(3-aminopropylamino)-5-(2-fluoropropan-2-yl)phenoxy]phenyl]carbamoylamino]-5-(1,1-difluoroethyl)phenyl]-5-(diaminomethylideneamino)pentanamide (PubChem CID 90222599) has the molecular formula C35H48F3N9O3S and a molecular weight of 731.89 g/mol. Its IUPAC name is N-[2-(2-aminoethylsulfanyl)-3-[[3-[3-(3-aminopropylamino)-5-(2-fluoropropan-2-yl)phenoxy]phenyl]carbamoylamino]-5-(1,1-difluoroethyl)phenyl]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

• Compound Name: N-[2-(2-aminoethylsulfanyl)-3-[[3-[3-(3-aminopropylamino)-5-(2-fluoropropan-2-yl)phenoxy]phenyl]carbamoylamino]-5-(1,1-difluoroethyl)phenyl]-5-(diaminomethylideneamino)pentanamide
• PubChem CID: 90222599
• Molecular Formula: C35H48F3N9O3S
• Molecular Weight: 731.89 g/mol
• Exact Mass: 731.36
• IUPAC Name: N-[2-(2-aminoethylsulfanyl)-3-[[3-[3-(3-aminopropylamino)-5-(2-fluoropropan-2-yl)phenoxy]phenyl]carbamoylamino]-5-(1,1-difluoroethyl)phenyl]-5-(diaminomethylideneamino)pentanamide
• SMILES: CC(C)(F)c1cc(NCCCN)cc(Oc2cccc(NC(=O)Nc3cc(C(C)(F)F)cc(NC(=O)CCCCN=C(N)N)c3SCCN)c2)c1
• InChI: InChI=1S/C35H48F3N9O3S/c1-34(2,36)22-16-25(43-14-7-11-39)21-27(17-22)50-26-9-6-8-24(20-26)45-33(49)47-29-19-23(35(3,37)38)18-28(31(29)51-15-12-40)46-30(48)10-4-5-13-44-32(41)42/h6,8-9,16-21,43H,4-5,7,10-15,39-40H2,1-3H3,(H,46,48)(H4,41,42,44)(H2,45,47,49)
• InChIKey: IZQDEVLGWAQCFR-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 207.93 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	731.89
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

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 N-[2-(2-aminoethylsulfanyl)-3-[[3-[3-(3-aminopropylamino)-5-(2-fluoropropan-2-yl)phenoxy]phenyl]carbamoylamino]-5-(1,1-difluoroethyl)phenyl]-5-(diaminomethylideneamino)pentanamide?

The IUPAC name of N-[2-(2-aminoethylsulfanyl)-3-[[3-[3-(3-aminopropylamino)-5-(2-fluoropropan-2-yl)phenoxy]phenyl]carbamoylamino]-5-(1,1-difluoroethyl)phenyl]-5-(diaminomethylideneamino)pentanamide (CID 90222599) is N-[2-(2-aminoethylsulfanyl)-3-[[3-[3-(3-aminopropylamino)-5-(2-fluoropropan-2-yl)phenoxy]phenyl]carbamoylamino]-5-(1,1-difluoroethyl)phenyl]-5-(diaminomethylideneamino)pentanamide.

What is the SMILES notation for N-[2-(2-aminoethylsulfanyl)-3-[[3-[3-(3-aminopropylamino)-5-(2-fluoropropan-2-yl)phenoxy]phenyl]carbamoylamino]-5-(1,1-difluoroethyl)phenyl]-5-(diaminomethylideneamino)pentanamide?

The canonical SMILES for N-[2-(2-aminoethylsulfanyl)-3-[[3-[3-(3-aminopropylamino)-5-(2-fluoropropan-2-yl)phenoxy]phenyl]carbamoylamino]-5-(1,1-difluoroethyl)phenyl]-5-(diaminomethylideneamino)pentanamide is CC(C)(F)c1cc(NCCCN)cc(Oc2cccc(NC(=O)Nc3cc(C(C)(F)F)cc(NC(=O)CCCCN=C(N)N)c3SCCN)c2)c1.

What is the InChIKey of N-[2-(2-aminoethylsulfanyl)-3-[[3-[3-(3-aminopropylamino)-5-(2-fluoropropan-2-yl)phenoxy]phenyl]carbamoylamino]-5-(1,1-difluoroethyl)phenyl]-5-(diaminomethylideneamino)pentanamide?

The InChIKey is IZQDEVLGWAQCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48F3N9O3S/c1-34(2,36)22-16-25(43-14-7-11-39)21-27(17-22)50-26-9-6-8-24(20-26)45-33(49)47-29-19-23(35(3,37)38)18-28(31(29)51-15-12-40)46-30(48)10-4-5-13-44-32(41)42/h6,8-9,16-21,43H,4-5,7,10-15,39-40H2,1-3H3,(H,46,48)(H4,41,42,44)(H2,45,47,49).

What are the key properties of N-[2-(2-aminoethylsulfanyl)-3-[[3-[3-(3-aminopropylamino)-5-(2-fluoropropan-2-yl)phenoxy]phenyl]carbamoylamino]-5-(1,1-difluoroethyl)phenyl]-5-(diaminomethylideneamino)pentanamide?

N-[2-(2-aminoethylsulfanyl)-3-[[3-[3-(3-aminopropylamino)-5-(2-fluoropropan-2-yl)phenoxy]phenyl]carbamoylamino]-5-(1,1-difluoroethyl)phenyl]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 731.89 g/mol, XLogP of 6.63, 19 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-aminoethylsulfanyl)-3-[[3-[3-(3-aminopropylamino)-5-(2-fluoropropan-2-yl)phenoxy]phenyl]carbamoylamino]-5-(1,1-difluoroethyl)phenyl]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 90222599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).