N-[5-amino-2-(4-amino-3,5-dihydroxyoxan-2-yl)oxy-4-[6-(aminomethyl)-3-(azetidin-3-ylamino)-5-hydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide

C25H47N9O10 — CID 91561629

About N-[5-amino-2-(4-amino-3,5-dihydroxyoxan-2-yl)oxy-4-[6-(aminomethyl)-3-(azetidin-3-ylamino)-5-hydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide

N-[5-amino-2-(4-amino-3,5-dihydroxyoxan-2-yl)oxy-4-[6-(aminomethyl)-3-(azetidin-3-ylamino)-5-hydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide (PubChem CID 91561629) has the molecular formula C25H47N9O10 and a molecular weight of 633.70 g/mol. Its IUPAC name is N-[5-amino-2-(4-amino-3,5-dihydroxyoxan-2-yl)oxy-4-[6-(aminomethyl)-3-(azetidin-3-ylamino)-5-hydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[5-amino-2-(4-amino-3,5-dihydroxyoxan-2-yl)oxy-4-[6-(aminomethyl)-3-(azetidin-3-ylamino)-5-hydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide
• PubChem CID: 91561629
• Molecular Formula: C25H47N9O10
• Molecular Weight: 633.70 g/mol
• Exact Mass: 633.34
• IUPAC Name: N-[5-amino-2-(4-amino-3,5-dihydroxyoxan-2-yl)oxy-4-[6-(aminomethyl)-3-(azetidin-3-ylamino)-5-hydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide
• SMILES: NCC1OC(OC2C(N)CC(NC(=O)C3(O)CC3N=C(N)N)C(OC3OCC(O)C(N)C3O)C2O)C(NC2CNC2)CC1O
• InChI: InChI=1S/C25H47N9O10/c26-4-14-12(35)2-11(32-8-5-31-6-8)21(42-14)43-19-9(27)1-10(33-23(39)25(40)3-15(25)34-24(29)30)20(18(19)38)44-22-17(37)16(28)13(36)7-41-22/h8-22,31-32,35-38,40H,1-7,26-28H2,(H,33,39)(H4,29,30,34)
• InChIKey: UZCXJYNSQJDVJA-UHFFFAOYSA-N
• XLogP: -8.12
• TPSA: 333.69 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	633.70
LogP ≤ 5	-8.12
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	16

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-2-(4-amino-3,5-dihydroxyoxan-2-yl)oxy-4-[6-(aminomethyl)-3-(azetidin-3-ylamino)-5-hydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide?

The IUPAC name of N-[5-amino-2-(4-amino-3,5-dihydroxyoxan-2-yl)oxy-4-[6-(aminomethyl)-3-(azetidin-3-ylamino)-5-hydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide (CID 91561629) is N-[5-amino-2-(4-amino-3,5-dihydroxyoxan-2-yl)oxy-4-[6-(aminomethyl)-3-(azetidin-3-ylamino)-5-hydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide.

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

The canonical SMILES for N-[5-amino-2-(4-amino-3,5-dihydroxyoxan-2-yl)oxy-4-[6-(aminomethyl)-3-(azetidin-3-ylamino)-5-hydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide is NCC1OC(OC2C(N)CC(NC(=O)C3(O)CC3N=C(N)N)C(OC3OCC(O)C(N)C3O)C2O)C(NC2CNC2)CC1O.

What is the InChIKey of N-[5-amino-2-(4-amino-3,5-dihydroxyoxan-2-yl)oxy-4-[6-(aminomethyl)-3-(azetidin-3-ylamino)-5-hydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide?

The InChIKey is UZCXJYNSQJDVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47N9O10/c26-4-14-12(35)2-11(32-8-5-31-6-8)21(42-14)43-19-9(27)1-10(33-23(39)25(40)3-15(25)34-24(29)30)20(18(19)38)44-22-17(37)16(28)13(36)7-41-22/h8-22,31-32,35-38,40H,1-7,26-28H2,(H,33,39)(H4,29,30,34).

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

N-[5-amino-2-(4-amino-3,5-dihydroxyoxan-2-yl)oxy-4-[6-(aminomethyl)-3-(azetidin-3-ylamino)-5-hydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide has a molecular weight of 633.70 g/mol, XLogP of -8.12, 10 rotatable bonds, 13 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-amino-2-(4-amino-3,5-dihydroxyoxan-2-yl)oxy-4-[6-(aminomethyl)-3-(azetidin-3-ylamino)-5-hydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide is sourced from PubChem (CID 91561629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).