(2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-4-[(2R,3R,6R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide

C27H53N7O11 — CID 56839815

About (2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-4-[(2R,3R,6R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide

(2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-4-[(2R,3R,6R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide (PubChem CID 56839815) has the molecular formula C27H53N7O11 and a molecular weight of 651.76 g/mol. Its IUPAC name is (2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-4-[(2R,3R,6R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide.

Molecular Properties

• Compound Name: (2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-4-[(2R,3R,6R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide
• PubChem CID: 56839815
• Molecular Formula: C27H53N7O11
• Molecular Weight: 651.76 g/mol
• Exact Mass: 651.38
• IUPAC Name: (2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-4-[(2R,3R,6R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide
• SMILES: NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@@H](CN)CC[C@H]3N)[C@H]2O)[C@H]1O
• InChI: InChI=1S/C27H53N7O11/c28-6-5-17(36)24(39)34-16-7-15(33)21(43-25-13(31)3-1-11(8-29)40-25)23(19(16)37)45-27-20(38)22(18(10-35)42-27)44-26-14(32)4-2-12(9-30)41-26/h11-23,25-27,35-38H,1-10,28-33H2,(H,34,39)/t11-,12+,13+,14+,15-,16+,17-,18+,19-,20+,21+,22+,23+,25+,26+,27-/m0/s1
• InChIKey: AILCAQDVEFMMHW-YLNSOLCKSA-N
• XLogP: -5.91
• TPSA: 321.52 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	651.76
LogP ≤ 5	-5.91
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-4-[(2R,3R,6R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide?

The IUPAC name of (2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-4-[(2R,3R,6R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide (CID 56839815) is (2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-4-[(2R,3R,6R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide.

What is the SMILES notation for (2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-4-[(2R,3R,6R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide?

The canonical SMILES for (2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-4-[(2R,3R,6R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide is NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@@H](CN)CC[C@H]3N)[C@H]2O)[C@H]1O.

What is the InChIKey of (2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-4-[(2R,3R,6R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide?

The InChIKey is AILCAQDVEFMMHW-YLNSOLCKSA-N. The full InChI is InChI=1S/C27H53N7O11/c28-6-5-17(36)24(39)34-16-7-15(33)21(43-25-13(31)3-1-11(8-29)40-25)23(19(16)37)45-27-20(38)22(18(10-35)42-27)44-26-14(32)4-2-12(9-30)41-26/h11-23,25-27,35-38H,1-10,28-33H2,(H,34,39)/t11-,12+,13+,14+,15-,16+,17-,18+,19-,20+,21+,22+,23+,25+,26+,27-/m0/s1.

What are the key properties of (2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-4-[(2R,3R,6R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide?

(2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-4-[(2R,3R,6R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide has a molecular weight of 651.76 g/mol, XLogP of -5.91, 13 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-4-[(2R,3R,6R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide is sourced from PubChem (CID 56839815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).