N-[5-amino-4-[3-amino-6-[(3-aminopropylamino)methyl]oxan-2-yl]-2-(4-amino-3,5-dihydroxyoxan-2-yl)oxy-3-hydroxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide

C25H49N9O8 — CID 90785397

About N-[5-amino-4-[3-amino-6-[(3-aminopropylamino)methyl]oxan-2-yl]-2-(4-amino-3,5-dihydroxyoxan-2-yl)oxy-3-hydroxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide

N-[5-amino-4-[3-amino-6-[(3-aminopropylamino)methyl]oxan-2-yl]-2-(4-amino-3,5-dihydroxyoxan-2-yl)oxy-3-hydroxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide (PubChem CID 90785397) has the molecular formula C25H49N9O8 and a molecular weight of 603.72 g/mol. Its IUPAC name is N-[5-amino-4-[3-amino-6-[(3-aminopropylamino)methyl]oxan-2-yl]-2-(4-amino-3,5-dihydroxyoxan-2-yl)oxy-3-hydroxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[5-amino-4-[3-amino-6-[(3-aminopropylamino)methyl]oxan-2-yl]-2-(4-amino-3,5-dihydroxyoxan-2-yl)oxy-3-hydroxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide
• PubChem CID: 90785397
• Molecular Formula: C25H49N9O8
• Molecular Weight: 603.72 g/mol
• Exact Mass: 603.37
• IUPAC Name: N-[5-amino-4-[3-amino-6-[(3-aminopropylamino)methyl]oxan-2-yl]-2-(4-amino-3,5-dihydroxyoxan-2-yl)oxy-3-hydroxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide
• SMILES: NCCCNCC1CCC(N)C(C2C(N)CC(NC(=O)C3(O)CC3N=C(N)N)C(OC3OCC(O)C(N)C3O)C2O)O1
• InChI: InChI=1S/C25H49N9O8/c26-4-1-5-32-8-10-2-3-11(27)20(41-10)16-12(28)6-13(33-23(38)25(39)7-15(25)34-24(30)31)21(18(16)36)42-22-19(37)17(29)14(35)9-40-22/h10-22,32,35-37,39H,1-9,26-29H2,(H,33,38)(H4,30,31,34)
• InChIKey: DWNSYPYSICUQNI-UHFFFAOYSA-N
• XLogP: -6.44
• TPSA: 318.22 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	603.72
LogP ≤ 5	-6.44
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 N-[5-amino-4-[3-amino-6-[(3-aminopropylamino)methyl]oxan-2-yl]-2-(4-amino-3,5-dihydroxyoxan-2-yl)oxy-3-hydroxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide?

The IUPAC name of N-[5-amino-4-[3-amino-6-[(3-aminopropylamino)methyl]oxan-2-yl]-2-(4-amino-3,5-dihydroxyoxan-2-yl)oxy-3-hydroxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide (CID 90785397) is N-[5-amino-4-[3-amino-6-[(3-aminopropylamino)methyl]oxan-2-yl]-2-(4-amino-3,5-dihydroxyoxan-2-yl)oxy-3-hydroxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide.

What is the SMILES notation for N-[5-amino-4-[3-amino-6-[(3-aminopropylamino)methyl]oxan-2-yl]-2-(4-amino-3,5-dihydroxyoxan-2-yl)oxy-3-hydroxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide?

The canonical SMILES for N-[5-amino-4-[3-amino-6-[(3-aminopropylamino)methyl]oxan-2-yl]-2-(4-amino-3,5-dihydroxyoxan-2-yl)oxy-3-hydroxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide is NCCCNCC1CCC(N)C(C2C(N)CC(NC(=O)C3(O)CC3N=C(N)N)C(OC3OCC(O)C(N)C3O)C2O)O1.

What is the InChIKey of N-[5-amino-4-[3-amino-6-[(3-aminopropylamino)methyl]oxan-2-yl]-2-(4-amino-3,5-dihydroxyoxan-2-yl)oxy-3-hydroxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide?

The InChIKey is DWNSYPYSICUQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H49N9O8/c26-4-1-5-32-8-10-2-3-11(27)20(41-10)16-12(28)6-13(33-23(38)25(39)7-15(25)34-24(30)31)21(18(16)36)42-22-19(37)17(29)14(35)9-40-22/h10-22,32,35-37,39H,1-9,26-29H2,(H,33,38)(H4,30,31,34).

What are the key properties of N-[5-amino-4-[3-amino-6-[(3-aminopropylamino)methyl]oxan-2-yl]-2-(4-amino-3,5-dihydroxyoxan-2-yl)oxy-3-hydroxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide?

N-[5-amino-4-[3-amino-6-[(3-aminopropylamino)methyl]oxan-2-yl]-2-(4-amino-3,5-dihydroxyoxan-2-yl)oxy-3-hydroxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide has a molecular weight of 603.72 g/mol, XLogP of -6.44, 11 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-amino-4-[3-amino-6-[(3-aminopropylamino)methyl]oxan-2-yl]-2-(4-amino-3,5-dihydroxyoxan-2-yl)oxy-3-hydroxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide is sourced from PubChem (CID 90785397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).