4-amino-N-[(1R,4R)-5-amino-4-[(2S,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-3-[(2S,5R)-5-[(diaminomethylideneamino)methyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide

C23H45N7O12 — CID 153047644

About 4-amino-N-[(1R,4R)-5-amino-4-[(2S,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-3-[(2S,5R)-5-[(diaminomethylideneamino)methyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide

4-amino-N-[(1R,4R)-5-amino-4-[(2S,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-3-[(2S,5R)-5-[(diaminomethylideneamino)methyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide (PubChem CID 153047644) has the molecular formula C23H45N7O12 and a molecular weight of 611.65 g/mol. Its IUPAC name is 4-amino-N-[(1R,4R)-5-amino-4-[(2S,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-3-[(2S,5R)-5-[(diaminomethylideneamino)methyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide.

Molecular Properties

• Compound Name: 4-amino-N-[(1R,4R)-5-amino-4-[(2S,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-3-[(2S,5R)-5-[(diaminomethylideneamino)methyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide
• PubChem CID: 153047644
• Molecular Formula: C23H45N7O12
• Molecular Weight: 611.65 g/mol
• Exact Mass: 611.31
• IUPAC Name: 4-amino-N-[(1R,4R)-5-amino-4-[(2S,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-3-[(2S,5R)-5-[(diaminomethylideneamino)methyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide
• SMILES: C[C@@H](O)C1O[C@H](O[C@@H]2C(N)C[C@@H](NC(=O)C(O)CCN)C(O)C2O[C@@H]2O[C@H](CN=C(N)N)C(O)C2O)C(N)C(O)[C@@H]1O
• InChI: InChI=1S/C23H45N7O12/c1-6(31)17-15(36)14(35)11(26)21(40-17)41-18-7(25)4-8(30-20(38)9(32)2-3-24)12(33)19(18)42-22-16(37)13(34)10(39-22)5-29-23(27)28/h6-19,21-22,31-37H,2-5,24-26H2,1H3,(H,30,38)(H4,27,28,29)/t6-,7?,8-,9?,10-,11?,12?,13?,14?,15+,16?,17?,18-,19?,21-,22+/m1/s1
• InChIKey: VGXSGHBBSVSSEW-ZANCDNALSA-N
• XLogP: -8.08
• TPSA: 350.09 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	611.65
LogP ≤ 5	-8.08
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 4-amino-N-[(1R,4R)-5-amino-4-[(2S,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-3-[(2S,5R)-5-[(diaminomethylideneamino)methyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide?

The IUPAC name of 4-amino-N-[(1R,4R)-5-amino-4-[(2S,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-3-[(2S,5R)-5-[(diaminomethylideneamino)methyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide (CID 153047644) is 4-amino-N-[(1R,4R)-5-amino-4-[(2S,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-3-[(2S,5R)-5-[(diaminomethylideneamino)methyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide.

What is the SMILES notation for 4-amino-N-[(1R,4R)-5-amino-4-[(2S,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-3-[(2S,5R)-5-[(diaminomethylideneamino)methyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide?

The canonical SMILES for 4-amino-N-[(1R,4R)-5-amino-4-[(2S,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-3-[(2S,5R)-5-[(diaminomethylideneamino)methyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide is C[C@@H](O)C1O[C@H](O[C@@H]2C(N)C[C@@H](NC(=O)C(O)CCN)C(O)C2O[C@@H]2O[C@H](CN=C(N)N)C(O)C2O)C(N)C(O)[C@@H]1O.

What is the InChIKey of 4-amino-N-[(1R,4R)-5-amino-4-[(2S,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-3-[(2S,5R)-5-[(diaminomethylideneamino)methyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide?

The InChIKey is VGXSGHBBSVSSEW-ZANCDNALSA-N. The full InChI is InChI=1S/C23H45N7O12/c1-6(31)17-15(36)14(35)11(26)21(40-17)41-18-7(25)4-8(30-20(38)9(32)2-3-24)12(33)19(18)42-22-16(37)13(34)10(39-22)5-29-23(27)28/h6-19,21-22,31-37H,2-5,24-26H2,1H3,(H,30,38)(H4,27,28,29)/t6-,7?,8-,9?,10-,11?,12?,13?,14?,15+,16?,17?,18-,19?,21-,22+/m1/s1.

What are the key properties of 4-amino-N-[(1R,4R)-5-amino-4-[(2S,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-3-[(2S,5R)-5-[(diaminomethylideneamino)methyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide?

4-amino-N-[(1R,4R)-5-amino-4-[(2S,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-3-[(2S,5R)-5-[(diaminomethylideneamino)methyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide has a molecular weight of 611.65 g/mol, XLogP of -8.08, 11 rotatable bonds, 13 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[(1R,4R)-5-amino-4-[(2S,5S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-3-[(2S,5R)-5-[(diaminomethylideneamino)methyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide is sourced from PubChem (CID 153047644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).