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

C26H50N6O13 — CID 67891825

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

3-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,5S,6R)-3-amino-6-[(2,3-dihydroxypropylamino)methyl]-5-hydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-1-hydroxycyclobutane-1-carboxamide (PubChem CID 67891825) has the molecular formula C26H50N6O13 and a molecular weight of 654.72 g/mol. Its IUPAC name is 3-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,5S,6R)-3-amino-6-[(2,3-dihydroxypropylamino)methyl]-5-hydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-1-hydroxycyclobutane-1-carboxamide.

Molecular Properties

• Compound Name: 3-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,5S,6R)-3-amino-6-[(2,3-dihydroxypropylamino)methyl]-5-hydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-1-hydroxycyclobutane-1-carboxamide
• PubChem CID: 67891825
• Molecular Formula: C26H50N6O13
• Molecular Weight: 654.72 g/mol
• Exact Mass: 654.34
• IUPAC Name: 3-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,5S,6R)-3-amino-6-[(2,3-dihydroxypropylamino)methyl]-5-hydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-1-hydroxycyclobutane-1-carboxamide
• SMILES: NC1CC(O)(C(=O)N[C@@H]2C[C@H](N)[C@@H](O[C@H]3O[C@H](CNCC(O)CO)[C@@H](O)C[C@H]3N)[C@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](N)[C@H]2O)C1
• InChI: InChI=1S/C26H50N6O13/c27-9-3-26(41,4-9)25(40)32-13-1-11(28)21(20(39)22(13)45-24-19(38)17(30)18(37)16(8-34)43-24)44-23-12(29)2-14(36)15(42-23)6-31-5-10(35)7-33/h9-24,31,33-39,41H,1-8,27-30H2,(H,32,40)/t9?,10?,11-,12+,13+,14-,15+,16+,17-,18+,19+,20-,21+,22-,23+,24+,26?/m0/s1
• InChIKey: UOICPZKHLFYMGT-QKJJNMQBSA-N
• XLogP: -8.30
• TPSA: 343.97 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	654.72
LogP ≤ 5	-8.30
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

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

The IUPAC name of 3-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,5S,6R)-3-amino-6-[(2,3-dihydroxypropylamino)methyl]-5-hydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-1-hydroxycyclobutane-1-carboxamide (CID 67891825) is 3-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,5S,6R)-3-amino-6-[(2,3-dihydroxypropylamino)methyl]-5-hydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-1-hydroxycyclobutane-1-carboxamide.

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

The canonical SMILES for 3-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,5S,6R)-3-amino-6-[(2,3-dihydroxypropylamino)methyl]-5-hydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-1-hydroxycyclobutane-1-carboxamide is NC1CC(O)(C(=O)N[C@@H]2C[C@H](N)[C@@H](O[C@H]3O[C@H](CNCC(O)CO)[C@@H](O)C[C@H]3N)[C@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](N)[C@H]2O)C1.

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

The InChIKey is UOICPZKHLFYMGT-QKJJNMQBSA-N. The full InChI is InChI=1S/C26H50N6O13/c27-9-3-26(41,4-9)25(40)32-13-1-11(28)21(20(39)22(13)45-24-19(38)17(30)18(37)16(8-34)43-24)44-23-12(29)2-14(36)15(42-23)6-31-5-10(35)7-33/h9-24,31,33-39,41H,1-8,27-30H2,(H,32,40)/t9?,10?,11-,12+,13+,14-,15+,16+,17-,18+,19+,20-,21+,22-,23+,24+,26?/m0/s1.

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

3-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,5S,6R)-3-amino-6-[(2,3-dihydroxypropylamino)methyl]-5-hydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-1-hydroxycyclobutane-1-carboxamide has a molecular weight of 654.72 g/mol, XLogP of -8.30, 12 rotatable bonds, 14 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,5S,6R)-3-amino-6-[(2,3-dihydroxypropylamino)methyl]-5-hydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-1-hydroxycyclobutane-1-carboxamide is sourced from PubChem (CID 67891825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).