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

C27H53N9O10 — CID 91425704

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

N-[5-amino-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[3-[(4-amino-2-hydroxybutyl)amino]-6-(aminomethyl)oxan-2-yl]-3-hydroxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide (PubChem CID 91425704) has the molecular formula C27H53N9O10 and a molecular weight of 663.77 g/mol. Its IUPAC name is N-[5-amino-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[3-[(4-amino-2-hydroxybutyl)amino]-6-(aminomethyl)oxan-2-yl]-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-[3-[(4-amino-2-hydroxybutyl)amino]-6-(aminomethyl)oxan-2-yl]-3-hydroxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide
• PubChem CID: 91425704
• Molecular Formula: C27H53N9O10
• Molecular Weight: 663.77 g/mol
• Exact Mass: 663.39
• IUPAC Name: N-[5-amino-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[3-[(4-amino-2-hydroxybutyl)amino]-6-(aminomethyl)oxan-2-yl]-3-hydroxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide
• SMILES: NCCC(O)CNC1CCC(CN)OC1C1C(N)CC(NC(=O)C2(O)CC2N=C(N)N)C(OC2OC(CO)C(O)C(N)C2O)C1O
• InChI: InChI=1S/C27H53N9O10/c28-4-3-10(38)8-34-13-2-1-11(7-29)44-22(13)17-12(30)5-14(35-25(42)27(43)6-16(27)36-26(32)33)23(20(17)40)46-24-21(41)18(31)19(39)15(9-37)45-24/h10-24,34,37-41,43H,1-9,28-31H2,(H,35,42)(H4,32,33,36)
• InChIKey: OXQLAWKTEJHMOT-UHFFFAOYSA-N
• XLogP: -7.72
• TPSA: 358.68 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	663.77
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-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[3-[(4-amino-2-hydroxybutyl)amino]-6-(aminomethyl)oxan-2-yl]-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-[3-[(4-amino-2-hydroxybutyl)amino]-6-(aminomethyl)oxan-2-yl]-3-hydroxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide (CID 91425704) is N-[5-amino-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[3-[(4-amino-2-hydroxybutyl)amino]-6-(aminomethyl)oxan-2-yl]-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-[3-[(4-amino-2-hydroxybutyl)amino]-6-(aminomethyl)oxan-2-yl]-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-[3-[(4-amino-2-hydroxybutyl)amino]-6-(aminomethyl)oxan-2-yl]-3-hydroxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide is NCCC(O)CNC1CCC(CN)OC1C1C(N)CC(NC(=O)C2(O)CC2N=C(N)N)C(OC2OC(CO)C(O)C(N)C2O)C1O.

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

The InChIKey is OXQLAWKTEJHMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H53N9O10/c28-4-3-10(38)8-34-13-2-1-11(7-29)44-22(13)17-12(30)5-14(35-25(42)27(43)6-16(27)36-26(32)33)23(20(17)40)46-24-21(41)18(31)19(39)15(9-37)45-24/h10-24,34,37-41,43H,1-9,28-31H2,(H,35,42)(H4,32,33,36).

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

N-[5-amino-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[3-[(4-amino-2-hydroxybutyl)amino]-6-(aminomethyl)oxan-2-yl]-3-hydroxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide has a molecular weight of 663.77 g/mol, XLogP of -7.72, 13 rotatable bonds, 14 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-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[3-[(4-amino-2-hydroxybutyl)amino]-6-(aminomethyl)oxan-2-yl]-3-hydroxycyclohexyl]-2-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide is sourced from PubChem (CID 91425704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).