N-[5-amino-4-[6-(aminomethyl)-3-(azetidin-3-ylamino)-3,4-dihydro-2H-pyran-2-yl]-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide

C27H49N9O8 — CID 91116094

About N-[5-amino-4-[6-(aminomethyl)-3-(azetidin-3-ylamino)-3,4-dihydro-2H-pyran-2-yl]-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide

N-[5-amino-4-[6-(aminomethyl)-3-(azetidin-3-ylamino)-3,4-dihydro-2H-pyran-2-yl]-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide (PubChem CID 91116094) has the molecular formula C27H49N9O8 and a molecular weight of 627.74 g/mol. Its IUPAC name is N-[5-amino-4-[6-(aminomethyl)-3-(azetidin-3-ylamino)-3,4-dihydro-2H-pyran-2-yl]-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[5-amino-4-[6-(aminomethyl)-3-(azetidin-3-ylamino)-3,4-dihydro-2H-pyran-2-yl]-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide
• PubChem CID: 91116094
• Molecular Formula: C27H49N9O8
• Molecular Weight: 627.74 g/mol
• Exact Mass: 627.37
• IUPAC Name: N-[5-amino-4-[6-(aminomethyl)-3-(azetidin-3-ylamino)-3,4-dihydro-2H-pyran-2-yl]-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide
• SMILES: CNC1C(O)C(OC2C(NC(=O)C3(O)CC3N=C(N)N)CC(N)C(C3OC(CN)=CCC3NC3CNC3)C2O)OCC1(C)O
• InChI: InChI=1S/C27H49N9O8/c1-26(40)10-42-23(19(38)22(26)32-2)44-21-15(35-24(39)27(41)6-16(27)36-25(30)31)5-13(29)17(18(21)37)20-14(34-11-8-33-9-11)4-3-12(7-28)43-20/h3,11,13-23,32-34,37-38,40-41H,4-10,28-29H2,1-2H3,(H,35,39)(H4,30,31,36)
• InChIKey: HOOQFSYMDJZJHS-UHFFFAOYSA-N
• XLogP: -6.04
• TPSA: 290.24 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	627.74
LogP ≤ 5	-6.04
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-amino-4-[6-(aminomethyl)-3-(azetidin-3-ylamino)-3,4-dihydro-2H-pyran-2-yl]-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide?

The IUPAC name of N-[5-amino-4-[6-(aminomethyl)-3-(azetidin-3-ylamino)-3,4-dihydro-2H-pyran-2-yl]-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide (CID 91116094) is N-[5-amino-4-[6-(aminomethyl)-3-(azetidin-3-ylamino)-3,4-dihydro-2H-pyran-2-yl]-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide.

What is the SMILES notation for N-[5-amino-4-[6-(aminomethyl)-3-(azetidin-3-ylamino)-3,4-dihydro-2H-pyran-2-yl]-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide?

The canonical SMILES for N-[5-amino-4-[6-(aminomethyl)-3-(azetidin-3-ylamino)-3,4-dihydro-2H-pyran-2-yl]-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide is CNC1C(O)C(OC2C(NC(=O)C3(O)CC3N=C(N)N)CC(N)C(C3OC(CN)=CCC3NC3CNC3)C2O)OCC1(C)O.

What is the InChIKey of N-[5-amino-4-[6-(aminomethyl)-3-(azetidin-3-ylamino)-3,4-dihydro-2H-pyran-2-yl]-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide?

The InChIKey is HOOQFSYMDJZJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H49N9O8/c1-26(40)10-42-23(19(38)22(26)32-2)44-21-15(35-24(39)27(41)6-16(27)36-25(30)31)5-13(29)17(18(21)37)20-14(34-11-8-33-9-11)4-3-12(7-28)43-20/h3,11,13-23,32-34,37-38,40-41H,4-10,28-29H2,1-2H3,(H,35,39)(H4,30,31,36).

What are the key properties of N-[5-amino-4-[6-(aminomethyl)-3-(azetidin-3-ylamino)-3,4-dihydro-2H-pyran-2-yl]-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide?

N-[5-amino-4-[6-(aminomethyl)-3-(azetidin-3-ylamino)-3,4-dihydro-2H-pyran-2-yl]-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide has a molecular weight of 627.74 g/mol, XLogP of -6.04, 10 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-amino-4-[6-(aminomethyl)-3-(azetidin-3-ylamino)-3,4-dihydro-2H-pyran-2-yl]-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide is sourced from PubChem (CID 91116094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).