(2S)-4-amino-N-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[[(1-amino-2-hydroxyethylidene)amino]methyl]oxan-2-yl]oxy-2-[[(4R,6R)-1,5-dihydroxy-7-methyl-3-oxa-7-azabicyclo[4.1.0]heptan-4-yl]oxy]-3-hydroxycyclohexyl]-2-hydroxybutanamide

C24H45N7O10 — CID 88891081

About (2S)-4-amino-N-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[[(1-amino-2-hydroxyethylidene)amino]methyl]oxan-2-yl]oxy-2-[[(4R,6R)-1,5-dihydroxy-7-methyl-3-oxa-7-azabicyclo[4.1.0]heptan-4-yl]oxy]-3-hydroxycyclohexyl]-2-hydroxybutanamide

(2S)-4-amino-N-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[[(1-amino-2-hydroxyethylidene)amino]methyl]oxan-2-yl]oxy-2-[[(4R,6R)-1,5-dihydroxy-7-methyl-3-oxa-7-azabicyclo[4.1.0]heptan-4-yl]oxy]-3-hydroxycyclohexyl]-2-hydroxybutanamide (PubChem CID 88891081) has the molecular formula C24H45N7O10 and a molecular weight of 591.66 g/mol. Its IUPAC name is (2S)-4-amino-N-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[[(1-amino-2-hydroxyethylidene)amino]methyl]oxan-2-yl]oxy-2-[[(4R,6R)-1,5-dihydroxy-7-methyl-3-oxa-7-azabicyclo[4.1.0]heptan-4-yl]oxy]-3-hydroxycyclohexyl]-2-hydroxybutanamide.

Molecular Properties

• Compound Name: (2S)-4-amino-N-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[[(1-amino-2-hydroxyethylidene)amino]methyl]oxan-2-yl]oxy-2-[[(4R,6R)-1,5-dihydroxy-7-methyl-3-oxa-7-azabicyclo[4.1.0]heptan-4-yl]oxy]-3-hydroxycyclohexyl]-2-hydroxybutanamide
• PubChem CID: 88891081
• Molecular Formula: C24H45N7O10
• Molecular Weight: 591.66 g/mol
• Exact Mass: 591.32
• IUPAC Name: (2S)-4-amino-N-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[[(1-amino-2-hydroxyethylidene)amino]methyl]oxan-2-yl]oxy-2-[[(4R,6R)-1,5-dihydroxy-7-methyl-3-oxa-7-azabicyclo[4.1.0]heptan-4-yl]oxy]-3-hydroxycyclohexyl]-2-hydroxybutanamide
• SMILES: CN1[C@@H]2C(O)[C@@H](OC3C(O)C(O[C@H]4O[C@H](C/N=C(/N)CO)CCC4N)[C@@H](N)C[C@H]3NC(=O)[C@@H](O)CCN)OCC21O
• InChI: InChI=1S/C24H45N7O10/c1-31-20-17(35)23(38-9-24(20,31)37)41-19-13(30-21(36)14(33)4-5-25)6-12(27)18(16(19)34)40-22-11(26)3-2-10(39-22)7-29-15(28)8-32/h10-14,16-20,22-23,32-35,37H,2-9,25-27H2,1H3,(H2,28,29)(H,30,36)/t10-,11?,12-,13+,14-,16?,17?,18?,19?,20+,22+,23+,24?,31?/m0/s1
• InChIKey: GJZZXACRFIXAHT-TVSHVLFSSA-N
• XLogP: -6.06
• TPSA: 286.62 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	591.66
LogP ≤ 5	-6.06
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-N-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[[(1-amino-2-hydroxyethylidene)amino]methyl]oxan-2-yl]oxy-2-[[(4R,6R)-1,5-dihydroxy-7-methyl-3-oxa-7-azabicyclo[4.1.0]heptan-4-yl]oxy]-3-hydroxycyclohexyl]-2-hydroxybutanamide?

The IUPAC name of (2S)-4-amino-N-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[[(1-amino-2-hydroxyethylidene)amino]methyl]oxan-2-yl]oxy-2-[[(4R,6R)-1,5-dihydroxy-7-methyl-3-oxa-7-azabicyclo[4.1.0]heptan-4-yl]oxy]-3-hydroxycyclohexyl]-2-hydroxybutanamide (CID 88891081) is (2S)-4-amino-N-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[[(1-amino-2-hydroxyethylidene)amino]methyl]oxan-2-yl]oxy-2-[[(4R,6R)-1,5-dihydroxy-7-methyl-3-oxa-7-azabicyclo[4.1.0]heptan-4-yl]oxy]-3-hydroxycyclohexyl]-2-hydroxybutanamide.

What is the SMILES notation for (2S)-4-amino-N-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[[(1-amino-2-hydroxyethylidene)amino]methyl]oxan-2-yl]oxy-2-[[(4R,6R)-1,5-dihydroxy-7-methyl-3-oxa-7-azabicyclo[4.1.0]heptan-4-yl]oxy]-3-hydroxycyclohexyl]-2-hydroxybutanamide?

The canonical SMILES for (2S)-4-amino-N-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[[(1-amino-2-hydroxyethylidene)amino]methyl]oxan-2-yl]oxy-2-[[(4R,6R)-1,5-dihydroxy-7-methyl-3-oxa-7-azabicyclo[4.1.0]heptan-4-yl]oxy]-3-hydroxycyclohexyl]-2-hydroxybutanamide is CN1[C@@H]2C(O)[C@@H](OC3C(O)C(O[C@H]4O[C@H](C/N=C(/N)CO)CCC4N)[C@@H](N)C[C@H]3NC(=O)[C@@H](O)CCN)OCC21O.

What is the InChIKey of (2S)-4-amino-N-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[[(1-amino-2-hydroxyethylidene)amino]methyl]oxan-2-yl]oxy-2-[[(4R,6R)-1,5-dihydroxy-7-methyl-3-oxa-7-azabicyclo[4.1.0]heptan-4-yl]oxy]-3-hydroxycyclohexyl]-2-hydroxybutanamide?

The InChIKey is GJZZXACRFIXAHT-TVSHVLFSSA-N. The full InChI is InChI=1S/C24H45N7O10/c1-31-20-17(35)23(38-9-24(20,31)37)41-19-13(30-21(36)14(33)4-5-25)6-12(27)18(16(19)34)40-22-11(26)3-2-10(39-22)7-29-15(28)8-32/h10-14,16-20,22-23,32-35,37H,2-9,25-27H2,1H3,(H2,28,29)(H,30,36)/t10-,11?,12-,13+,14-,16?,17?,18?,19?,20+,22+,23+,24?,31?/m0/s1.

What are the key properties of (2S)-4-amino-N-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[[(1-amino-2-hydroxyethylidene)amino]methyl]oxan-2-yl]oxy-2-[[(4R,6R)-1,5-dihydroxy-7-methyl-3-oxa-7-azabicyclo[4.1.0]heptan-4-yl]oxy]-3-hydroxycyclohexyl]-2-hydroxybutanamide?

(2S)-4-amino-N-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[[(1-amino-2-hydroxyethylidene)amino]methyl]oxan-2-yl]oxy-2-[[(4R,6R)-1,5-dihydroxy-7-methyl-3-oxa-7-azabicyclo[4.1.0]heptan-4-yl]oxy]-3-hydroxycyclohexyl]-2-hydroxybutanamide has a molecular weight of 591.66 g/mol, XLogP of -6.06, 11 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-amino-N-[(1R,5S)-5-amino-4-[(2R,6S)-3-amino-6-[[(1-amino-2-hydroxyethylidene)amino]methyl]oxan-2-yl]oxy-2-[[(4R,6R)-1,5-dihydroxy-7-methyl-3-oxa-7-azabicyclo[4.1.0]heptan-4-yl]oxy]-3-hydroxycyclohexyl]-2-hydroxybutanamide is sourced from PubChem (CID 88891081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).