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

C27H53N7O11 — CID 67891623

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

3-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-[[(4-amino-2-hydroxybutyl)amino]methyl]oxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-1-hydroxycyclobutane-1-carboxamide (PubChem CID 67891623) has the molecular formula C27H53N7O11 and a molecular weight of 651.76 g/mol. Its IUPAC name is 3-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-[[(4-amino-2-hydroxybutyl)amino]methyl]oxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-1-hydroxycyclobutane-1-carboxamide.

Molecular Properties

• Compound Name: 3-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-[[(4-amino-2-hydroxybutyl)amino]methyl]oxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-1-hydroxycyclobutane-1-carboxamide
• PubChem CID: 67891623
• Molecular Formula: C27H53N7O11
• Molecular Weight: 651.76 g/mol
• Exact Mass: 651.38
• IUPAC Name: 3-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-[[(4-amino-2-hydroxybutyl)amino]methyl]oxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-1-hydroxycyclobutane-1-carboxamide
• SMILES: NCCC(O)CNC[C@@H]1CC[C@@H](N)[C@@H](OC2[C@@H](N)C[C@@H](NC(=O)C3(O)CC(N)C3)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)O1
• InChI: InChI=1S/C27H53N7O11/c28-4-3-12(36)8-33-9-13-1-2-14(30)24(42-13)44-22-15(31)5-16(34-26(40)27(41)6-11(29)7-27)23(21(22)39)45-25-20(38)18(32)19(37)17(10-35)43-25/h11-25,33,35-39,41H,1-10,28-32H2,(H,34,40)/t11?,12?,13-,14+,15-,16+,17+,18-,19+,20+,21-,22?,23-,24+,25+,27?/m0/s1
• InChIKey: CVJUABFZOZBDCO-XUQQDLAPSA-N
• XLogP: -6.92
• TPSA: 329.53 Ų
• H-Bond Donors: 13
• 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	-6.92
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

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

The IUPAC name of 3-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-[[(4-amino-2-hydroxybutyl)amino]methyl]oxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-1-hydroxycyclobutane-1-carboxamide (CID 67891623) is 3-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-[[(4-amino-2-hydroxybutyl)amino]methyl]oxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-1-hydroxycyclobutane-1-carboxamide.

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

The canonical SMILES for 3-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-[[(4-amino-2-hydroxybutyl)amino]methyl]oxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-1-hydroxycyclobutane-1-carboxamide is NCCC(O)CNC[C@@H]1CC[C@@H](N)[C@@H](OC2[C@@H](N)C[C@@H](NC(=O)C3(O)CC(N)C3)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)O1.

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

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

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

3-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-[[(4-amino-2-hydroxybutyl)amino]methyl]oxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-1-hydroxycyclobutane-1-carboxamide has a molecular weight of 651.76 g/mol, XLogP of -6.92, 13 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-[[(4-amino-2-hydroxybutyl)amino]methyl]oxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-1-hydroxycyclobutane-1-carboxamide is sourced from PubChem (CID 67891623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).