(2S)-2-amino-5-[[(3S)-4-[[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4R,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]amino]-3-hydroxy-4-oxobutyl]amino]-5-oxopentanoic acid

C26H48N6O15 — CID 90658179

About (2S)-2-amino-5-[[(3S)-4-[[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4R,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]amino]-3-hydroxy-4-oxobutyl]amino]-5-oxopentanoic acid

(2S)-2-amino-5-[[(3S)-4-[[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4R,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]amino]-3-hydroxy-4-oxobutyl]amino]-5-oxopentanoic acid (PubChem CID 90658179) has the molecular formula C26H48N6O15 and a molecular weight of 684.70 g/mol. Its IUPAC name is (2S)-2-amino-5-[[(3S)-4-[[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4R,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]amino]-3-hydroxy-4-oxobutyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-5-[[(3S)-4-[[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4R,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]amino]-3-hydroxy-4-oxobutyl]amino]-5-oxopentanoic acid
• PubChem CID: 90658179
• Molecular Formula: C26H48N6O15
• Molecular Weight: 684.70 g/mol
• Exact Mass: 684.32
• IUPAC Name: (2S)-2-amino-5-[[(3S)-4-[[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4R,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]amino]-3-hydroxy-4-oxobutyl]amino]-5-oxopentanoic acid
• SMILES: NC[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](NC(=O)[C@@H](O)CCNC(=O)CC[C@H](N)C(=O)O)C[C@@H]2N)[C@H](N)[C@@H](O)C1O
• InChI: InChI=1S/C26H48N6O15/c27-6-12-17(37)19(39)15(30)25(44-12)46-21-9(29)5-10(16(36)22(21)47-26-20(40)18(38)13(7-33)45-26)32-23(41)11(34)3-4-31-14(35)2-1-8(28)24(42)43/h8-13,15-22,25-26,33-34,36-40H,1-7,27-30H2,(H,31,35)(H,32,41)(H,42,43)/t8-,9-,10+,11-,12+,13+,15+,16-,17?,18+,19+,20+,21+,22+,25+,26-/m0/s1
• InChIKey: YGLNWHGPOZHVMV-NFQIMPJESA-N
• XLogP: -8.44
• TPSA: 378.11 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	684.70
LogP ≤ 5	-8.44
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[(3S)-4-[[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4R,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]amino]-3-hydroxy-4-oxobutyl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-2-amino-5-[[(3S)-4-[[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4R,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]amino]-3-hydroxy-4-oxobutyl]amino]-5-oxopentanoic acid (CID 90658179) is (2S)-2-amino-5-[[(3S)-4-[[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4R,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]amino]-3-hydroxy-4-oxobutyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-2-amino-5-[[(3S)-4-[[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4R,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]amino]-3-hydroxy-4-oxobutyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-amino-5-[[(3S)-4-[[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4R,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]amino]-3-hydroxy-4-oxobutyl]amino]-5-oxopentanoic acid is NC[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](NC(=O)[C@@H](O)CCNC(=O)CC[C@H](N)C(=O)O)C[C@@H]2N)[C@H](N)[C@@H](O)C1O.

What is the InChIKey of (2S)-2-amino-5-[[(3S)-4-[[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4R,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]amino]-3-hydroxy-4-oxobutyl]amino]-5-oxopentanoic acid?

The InChIKey is YGLNWHGPOZHVMV-NFQIMPJESA-N. The full InChI is InChI=1S/C26H48N6O15/c27-6-12-17(37)19(39)15(30)25(44-12)46-21-9(29)5-10(16(36)22(21)47-26-20(40)18(38)13(7-33)45-26)32-23(41)11(34)3-4-31-14(35)2-1-8(28)24(42)43/h8-13,15-22,25-26,33-34,36-40H,1-7,27-30H2,(H,31,35)(H,32,41)(H,42,43)/t8-,9-,10+,11-,12+,13+,15+,16-,17?,18+,19+,20+,21+,22+,25+,26-/m0/s1.

What are the key properties of (2S)-2-amino-5-[[(3S)-4-[[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4R,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]amino]-3-hydroxy-4-oxobutyl]amino]-5-oxopentanoic acid?

(2S)-2-amino-5-[[(3S)-4-[[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4R,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]amino]-3-hydroxy-4-oxobutyl]amino]-5-oxopentanoic acid has a molecular weight of 684.70 g/mol, XLogP of -8.44, 15 rotatable bonds, 14 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-5-[[(3S)-4-[[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4R,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]amino]-3-hydroxy-4-oxobutyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 90658179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).