N-[5-amino-4-[3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]-5-hydroxyoxan-2-yl]-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide

C28H53N9O10 — CID 90873697

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

N-[5-amino-4-[3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]-5-hydroxyoxan-2-yl]-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide (PubChem CID 90873697) has the molecular formula C28H53N9O10 and a molecular weight of 675.79 g/mol. Its IUPAC name is N-[5-amino-4-[3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]-5-hydroxyoxan-2-yl]-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[5-amino-4-[3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]-5-hydroxyoxan-2-yl]-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide
• PubChem CID: 90873697
• Molecular Formula: C28H53N9O10
• Molecular Weight: 675.79 g/mol
• Exact Mass: 675.39
• IUPAC Name: N-[5-amino-4-[3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]-5-hydroxyoxan-2-yl]-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide
• SMILES: NC(N)=NC1CC1(O)C(=O)NC1CC(N)C(C2OC(CNCC3CC(N)C3)C(O)CC2N)C(O)C1OC1OC(CO)C(O)C(N)C1O
• InChI: InChI=1S/C28H53N9O10/c29-10-1-9(2-10)6-35-7-15-14(39)4-12(31)23(45-15)18-11(30)3-13(36-26(43)28(44)5-17(28)37-27(33)34)24(21(18)41)47-25-22(42)19(32)20(40)16(8-38)46-25/h9-25,35,38-42,44H,1-8,29-32H2,(H,36,43)(H4,33,34,37)
• InChIKey: FZAILSKEYCUNQE-UHFFFAOYSA-N
• XLogP: -7.72
• TPSA: 358.68 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	675.79
LogP ≤ 5	-7.72
H-Bond Donors ≤ 5	14
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-4-[3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]-5-hydroxyoxan-2-yl]-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide?

The IUPAC name of N-[5-amino-4-[3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]-5-hydroxyoxan-2-yl]-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide (CID 90873697) is N-[5-amino-4-[3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]-5-hydroxyoxan-2-yl]-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-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-aminocyclobutyl)methylamino]methyl]-5-hydroxyoxan-2-yl]-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide?

The canonical SMILES for N-[5-amino-4-[3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]-5-hydroxyoxan-2-yl]-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide is NC(N)=NC1CC1(O)C(=O)NC1CC(N)C(C2OC(CNCC3CC(N)C3)C(O)CC2N)C(O)C1OC1OC(CO)C(O)C(N)C1O.

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

The InChIKey is FZAILSKEYCUNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H53N9O10/c29-10-1-9(2-10)6-35-7-15-14(39)4-12(31)23(45-15)18-11(30)3-13(36-26(43)28(44)5-17(28)37-27(33)34)24(21(18)41)47-25-22(42)19(32)20(40)16(8-38)46-25/h9-25,35,38-42,44H,1-8,29-32H2,(H,36,43)(H4,33,34,37).

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

N-[5-amino-4-[3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]-5-hydroxyoxan-2-yl]-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide has a molecular weight of 675.79 g/mol, XLogP of -7.72, 11 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-amino-4-[3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]-5-hydroxyoxan-2-yl]-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide is sourced from PubChem (CID 90873697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).