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

C26H51N7O11 — CID 67891882

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

(2S)-3-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[(2R,3R,5S,6R)-3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]-5-hydroxyoxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide (PubChem CID 67891882) has the molecular formula C26H51N7O11 and a molecular weight of 637.73 g/mol. Its IUPAC name is (2S)-3-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[(2R,3R,5S,6R)-3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]-5-hydroxyoxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide.

Molecular Properties

• Compound Name: (2S)-3-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[(2R,3R,5S,6R)-3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]-5-hydroxyoxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide
• PubChem CID: 67891882
• Molecular Formula: C26H51N7O11
• Molecular Weight: 637.73 g/mol
• Exact Mass: 637.36
• IUPAC Name: (2S)-3-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[(2R,3R,5S,6R)-3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]-5-hydroxyoxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide
• SMILES: NC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CNCC3CC(N)C3)[C@@H](O)C[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
• InChI: InChI=1S/C26H51N7O11/c27-5-15(36)24(40)33-13-3-11(29)22(21(39)23(13)44-26-20(38)18(31)19(37)17(8-34)42-26)43-25-12(30)4-14(35)16(41-25)7-32-6-9-1-10(28)2-9/h9-23,25-26,32,34-39H,1-8,27-31H2,(H,33,40)/t9?,10?,11-,12+,13+,14-,15-,16+,17+,18-,19+,20+,21-,22+,23-,25+,26+/m0/s1
• InChIKey: SIDUGOMBQAYYTP-WUINUYQGSA-N
• XLogP: -7.45
• TPSA: 329.53 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	637.73
LogP ≤ 5	-7.45
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[(2R,3R,5S,6R)-3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]-5-hydroxyoxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide?

The IUPAC name of (2S)-3-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[(2R,3R,5S,6R)-3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]-5-hydroxyoxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide (CID 67891882) is (2S)-3-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[(2R,3R,5S,6R)-3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]-5-hydroxyoxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide.

What is the SMILES notation for (2S)-3-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[(2R,3R,5S,6R)-3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]-5-hydroxyoxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide?

The canonical SMILES for (2S)-3-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[(2R,3R,5S,6R)-3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]-5-hydroxyoxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide is NC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CNCC3CC(N)C3)[C@@H](O)C[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O.

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

The InChIKey is SIDUGOMBQAYYTP-WUINUYQGSA-N. The full InChI is InChI=1S/C26H51N7O11/c27-5-15(36)24(40)33-13-3-11(29)22(21(39)23(13)44-26-20(38)18(31)19(37)17(8-34)42-26)43-25-12(30)4-14(35)16(41-25)7-32-6-9-1-10(28)2-9/h9-23,25-26,32,34-39H,1-8,27-31H2,(H,33,40)/t9?,10?,11-,12+,13+,14-,15-,16+,17+,18-,19+,20+,21-,22+,23-,25+,26+/m0/s1.

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

(2S)-3-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[(2R,3R,5S,6R)-3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]-5-hydroxyoxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide has a molecular weight of 637.73 g/mol, XLogP of -7.45, 12 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[(2R,3R,5S,6R)-3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]-5-hydroxyoxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide is sourced from PubChem (CID 67891882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).