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

C24H46N10O12 — CID 77361559

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

N-[5-amino-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[6-(aminomethyl)-3-(diaminomethylideneamino)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide (PubChem CID 77361559) has the molecular formula C24H46N10O12 and a molecular weight of 666.69 g/mol. Its IUPAC name is N-[5-amino-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[6-(aminomethyl)-3-(diaminomethylideneamino)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[5-amino-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[6-(aminomethyl)-3-(diaminomethylideneamino)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide
• PubChem CID: 77361559
• Molecular Formula: C24H46N10O12
• Molecular Weight: 666.69 g/mol
• Exact Mass: 666.33
• IUPAC Name: N-[5-amino-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[6-(aminomethyl)-3-(diaminomethylideneamino)-4,5-dihydroxyoxan-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(OC3OC(CO)C(O)C(N)C3O)C2O)C(N=C(N)N)C(O)C1O
• InChI: InChI=1S/C24H46N10O12/c25-3-7-13(37)15(39)11(34-23(30)31)19(43-7)45-17-5(26)1-6(32-21(41)24(42)2-9(24)33-22(28)29)18(16(17)40)46-20-14(38)10(27)12(36)8(4-35)44-20/h5-20,35-40,42H,1-4,25-27H2,(H,32,41)(H4,28,29,33)(H4,30,31,34)
• InChIKey: NRDKVTXDEJMUFF-UHFFFAOYSA-N
• XLogP: -10.08
• TPSA: 414.49 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	666.69
LogP ≤ 5	-10.08
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	17

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-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[6-(aminomethyl)-3-(diaminomethylideneamino)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide?

The IUPAC name of N-[5-amino-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[6-(aminomethyl)-3-(diaminomethylideneamino)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide (CID 77361559) is N-[5-amino-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[6-(aminomethyl)-3-(diaminomethylideneamino)-4,5-dihydroxyoxan-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-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[6-(aminomethyl)-3-(diaminomethylideneamino)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide?

The canonical SMILES for N-[5-amino-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[6-(aminomethyl)-3-(diaminomethylideneamino)-4,5-dihydroxyoxan-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(OC3OC(CO)C(O)C(N)C3O)C2O)C(N=C(N)N)C(O)C1O.

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

The InChIKey is NRDKVTXDEJMUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46N10O12/c25-3-7-13(37)15(39)11(34-23(30)31)19(43-7)45-17-5(26)1-6(32-21(41)24(42)2-9(24)33-22(28)29)18(16(17)40)46-20-14(38)10(27)12(36)8(4-35)44-20/h5-20,35-40,42H,1-4,25-27H2,(H,32,41)(H4,28,29,33)(H4,30,31,34).

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

N-[5-amino-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[6-(aminomethyl)-3-(diaminomethylideneamino)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide has a molecular weight of 666.69 g/mol, XLogP of -10.08, 10 rotatable bonds, 15 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-amino-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[6-(aminomethyl)-3-(diaminomethylideneamino)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide is sourced from PubChem (CID 77361559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).