N-[(1R,2S,3S,4R,5S)-5-amino-4-[(2R,3R,5S,6R)-3-amino-6-[[(5-amino-2-hydroxypentyl)amino]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-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide

C28H55N9O12 — CID 67891889

About N-[(1R,2S,3S,4R,5S)-5-amino-4-[(2R,3R,5S,6R)-3-amino-6-[[(5-amino-2-hydroxypentyl)amino]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-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide

N-[(1R,2S,3S,4R,5S)-5-amino-4-[(2R,3R,5S,6R)-3-amino-6-[[(5-amino-2-hydroxypentyl)amino]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-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide (PubChem CID 67891889) has the molecular formula C28H55N9O12 and a molecular weight of 709.80 g/mol. Its IUPAC name is N-[(1R,2S,3S,4R,5S)-5-amino-4-[(2R,3R,5S,6R)-3-amino-6-[[(5-amino-2-hydroxypentyl)amino]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-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,2S,3S,4R,5S)-5-amino-4-[(2R,3R,5S,6R)-3-amino-6-[[(5-amino-2-hydroxypentyl)amino]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-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide
• PubChem CID: 67891889
• Molecular Formula: C28H55N9O12
• Molecular Weight: 709.80 g/mol
• Exact Mass: 709.40
• IUPAC Name: N-[(1R,2S,3S,4R,5S)-5-amino-4-[(2R,3R,5S,6R)-3-amino-6-[[(5-amino-2-hydroxypentyl)amino]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-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide
• SMILES: NCCCC(O)CNC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](NC(=O)C3(O)CC3N=C(N)N)C[C@@H]2N)[C@H](N)C[C@@H]1O
• InChI: InChI=1S/C28H55N9O12/c29-3-1-2-10(39)7-35-8-15-14(40)5-12(31)24(46-15)48-22-11(30)4-13(36-26(44)28(45)6-17(28)37-27(33)34)23(21(22)43)49-25-20(42)18(32)19(41)16(9-38)47-25/h10-25,35,38-43,45H,1-9,29-32H2,(H,36,44)(H4,33,34,37)/t10?,11-,12+,13+,14-,15+,16+,17?,18-,19+,20+,21-,22+,23-,24+,25+,28?/m0/s1
• InChIKey: ZBDIPCWOQBYDKX-JZLPRBGNSA-N
• XLogP: -8.63
• TPSA: 388.14 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	709.80
LogP ≤ 5	-8.63
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3S,4R,5S)-5-amino-4-[(2R,3R,5S,6R)-3-amino-6-[[(5-amino-2-hydroxypentyl)amino]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-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide?

The IUPAC name of N-[(1R,2S,3S,4R,5S)-5-amino-4-[(2R,3R,5S,6R)-3-amino-6-[[(5-amino-2-hydroxypentyl)amino]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-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide (CID 67891889) is N-[(1R,2S,3S,4R,5S)-5-amino-4-[(2R,3R,5S,6R)-3-amino-6-[[(5-amino-2-hydroxypentyl)amino]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-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide.

What is the SMILES notation for N-[(1R,2S,3S,4R,5S)-5-amino-4-[(2R,3R,5S,6R)-3-amino-6-[[(5-amino-2-hydroxypentyl)amino]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-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide?

The canonical SMILES for N-[(1R,2S,3S,4R,5S)-5-amino-4-[(2R,3R,5S,6R)-3-amino-6-[[(5-amino-2-hydroxypentyl)amino]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-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide is NCCCC(O)CNC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](NC(=O)C3(O)CC3N=C(N)N)C[C@@H]2N)[C@H](N)C[C@@H]1O.

What is the InChIKey of N-[(1R,2S,3S,4R,5S)-5-amino-4-[(2R,3R,5S,6R)-3-amino-6-[[(5-amino-2-hydroxypentyl)amino]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-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide?

The InChIKey is ZBDIPCWOQBYDKX-JZLPRBGNSA-N. The full InChI is InChI=1S/C28H55N9O12/c29-3-1-2-10(39)7-35-8-15-14(40)5-12(31)24(46-15)48-22-11(30)4-13(36-26(44)28(45)6-17(28)37-27(33)34)23(21(22)43)49-25-20(42)18(32)19(41)16(9-38)47-25/h10-25,35,38-43,45H,1-9,29-32H2,(H,36,44)(H4,33,34,37)/t10?,11-,12+,13+,14-,15+,16+,17?,18-,19+,20+,21-,22+,23-,24+,25+,28?/m0/s1.

What are the key properties of N-[(1R,2S,3S,4R,5S)-5-amino-4-[(2R,3R,5S,6R)-3-amino-6-[[(5-amino-2-hydroxypentyl)amino]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-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide?

N-[(1R,2S,3S,4R,5S)-5-amino-4-[(2R,3R,5S,6R)-3-amino-6-[[(5-amino-2-hydroxypentyl)amino]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-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide has a molecular weight of 709.80 g/mol, XLogP of -8.63, 15 rotatable bonds, 15 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2S,3S,4R,5S)-5-amino-4-[(2R,3R,5S,6R)-3-amino-6-[[(5-amino-2-hydroxypentyl)amino]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-(diaminomethylideneamino)-1-hydroxycyclopropane-1-carboxamide is sourced from PubChem (CID 67891889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).