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

C28H52N8O10 — CID 90691941

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

N-[5-amino-4-[3-amino-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-(diaminomethylideneamino)-1-hydroxycyclobutane-1-carboxamide (PubChem CID 90691941) has the molecular formula C28H52N8O10 and a molecular weight of 660.77 g/mol. Its IUPAC name is N-[5-amino-4-[3-amino-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-(diaminomethylideneamino)-1-hydroxycyclobutane-1-carboxamide.

Molecular Properties

• Compound Name: N-[5-amino-4-[3-amino-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-(diaminomethylideneamino)-1-hydroxycyclobutane-1-carboxamide
• PubChem CID: 90691941
• Molecular Formula: C28H52N8O10
• Molecular Weight: 660.77 g/mol
• Exact Mass: 660.38
• IUPAC Name: N-[5-amino-4-[3-amino-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-(diaminomethylideneamino)-1-hydroxycyclobutane-1-carboxamide
• SMILES: CNC1C(O)C(OC2C(NC(=O)C3(O)CC(N=C(N)N)C3)CC(N)C(C3OC(CNCC(O)CO)=CCC3N)C2O)OCC1(C)O
• InChI: InChI=1S/C28H52N8O10/c1-27(42)11-44-24(20(40)23(27)33-2)46-22-17(36-25(41)28(43)6-12(7-28)35-26(31)32)5-16(30)18(19(22)39)21-15(29)4-3-14(45-21)9-34-8-13(38)10-37/h3,12-13,15-24,33-34,37-40,42-43H,4-11,29-30H2,1-2H3,(H,36,41)(H4,31,32,35)
• InChIKey: OQJVEOCIRGEMAM-UHFFFAOYSA-N
• XLogP: -6.27
• TPSA: 318.67 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	660.77
LogP ≤ 5	-6.27
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	15

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-[3-amino-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-(diaminomethylideneamino)-1-hydroxycyclobutane-1-carboxamide?

The IUPAC name of N-[5-amino-4-[3-amino-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-(diaminomethylideneamino)-1-hydroxycyclobutane-1-carboxamide (CID 90691941) is N-[5-amino-4-[3-amino-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-(diaminomethylideneamino)-1-hydroxycyclobutane-1-carboxamide.

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

The canonical SMILES for N-[5-amino-4-[3-amino-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-(diaminomethylideneamino)-1-hydroxycyclobutane-1-carboxamide is CNC1C(O)C(OC2C(NC(=O)C3(O)CC(N=C(N)N)C3)CC(N)C(C3OC(CNCC(O)CO)=CCC3N)C2O)OCC1(C)O.

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

The InChIKey is OQJVEOCIRGEMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52N8O10/c1-27(42)11-44-24(20(40)23(27)33-2)46-22-17(36-25(41)28(43)6-12(7-28)35-26(31)32)5-16(30)18(19(22)39)21-15(29)4-3-14(45-21)9-34-8-13(38)10-37/h3,12-13,15-24,33-34,37-40,42-43H,4-11,29-30H2,1-2H3,(H,36,41)(H4,31,32,35).

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

N-[5-amino-4-[3-amino-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-(diaminomethylideneamino)-1-hydroxycyclobutane-1-carboxamide has a molecular weight of 660.77 g/mol, XLogP of -6.27, 12 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-amino-4-[3-amino-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-(diaminomethylideneamino)-1-hydroxycyclobutane-1-carboxamide is sourced from PubChem (CID 90691941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).