(2S)-N-[[(2R,3S,4R,5S)-3-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl]pyrrolidine-2-carboxamide

C28H54N8O13 — CID 25155315

About (2S)-N-[[(2R,3S,4R,5S)-3-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl]pyrrolidine-2-carboxamide

(2S)-N-[[(2R,3S,4R,5S)-3-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 25155315) has the molecular formula C28H54N8O13 and a molecular weight of 710.78 g/mol. Its IUPAC name is (2S)-N-[[(2R,3S,4R,5S)-3-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[[(2R,3S,4R,5S)-3-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 25155315
• Molecular Formula: C28H54N8O13
• Molecular Weight: 710.78 g/mol
• Exact Mass: 710.38
• IUPAC Name: (2S)-N-[[(2R,3S,4R,5S)-3-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl]pyrrolidine-2-carboxamide
• SMILES: NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CNC(=O)[C@@H]2CCCN2)[C@H](N)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C28H54N8O13/c29-5-11-17(38)19(40)14(33)26(44-11)47-22-9(32)4-8(31)16(37)24(22)49-28-21(42)23(13(46-28)7-36-25(43)10-2-1-3-35-10)48-27-15(34)20(41)18(39)12(6-30)45-27/h8-24,26-28,35,37-42H,1-7,29-34H2,(H,36,43)/t8-,9+,10+,11-,12+,13-,14-,15-,16+,17-,18-,19-,20-,21-,22-,23-,24-,26-,27-,28+/m1/s1
• InChIKey: GBEKAZLXJWYWCL-XULFGZGLSA-N
• XLogP: -9.02
• TPSA: 374.01 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 20
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	710.78
LogP ≤ 5	-9.02
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[(2R,3S,4R,5S)-3-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[[(2R,3S,4R,5S)-3-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl]pyrrolidine-2-carboxamide (CID 25155315) is (2S)-N-[[(2R,3S,4R,5S)-3-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[[(2R,3S,4R,5S)-3-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[[(2R,3S,4R,5S)-3-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl]pyrrolidine-2-carboxamide is NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CNC(=O)[C@@H]2CCCN2)[C@H](N)[C@@H](O)[C@@H]1O.

What is the InChIKey of (2S)-N-[[(2R,3S,4R,5S)-3-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is GBEKAZLXJWYWCL-XULFGZGLSA-N. The full InChI is InChI=1S/C28H54N8O13/c29-5-11-17(38)19(40)14(33)26(44-11)47-22-9(32)4-8(31)16(37)24(22)49-28-21(42)23(13(46-28)7-36-25(43)10-2-1-3-35-10)48-27-15(34)20(41)18(39)12(6-30)45-27/h8-24,26-28,35,37-42H,1-7,29-34H2,(H,36,43)/t8-,9+,10+,11-,12+,13-,14-,15-,16+,17-,18-,19-,20-,21-,22-,23-,24-,26-,27-,28+/m1/s1.

What are the key properties of (2S)-N-[[(2R,3S,4R,5S)-3-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl]pyrrolidine-2-carboxamide?

(2S)-N-[[(2R,3S,4R,5S)-3-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 710.78 g/mol, XLogP of -9.02, 11 rotatable bonds, 14 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[[(2R,3S,4R,5S)-3-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 25155315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).