(2R)-2-acetamido-N-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoxan-3-yl]-3-[(6-hydroxynaphthalen-2-yl)disulfanyl]propanamide

C27H36N2O13S2 — CID 46885521

About (2R)-2-acetamido-N-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoxan-3-yl]-3-[(6-hydroxynaphthalen-2-yl)disulfanyl]propanamide

(2R)-2-acetamido-N-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoxan-3-yl]-3-[(6-hydroxynaphthalen-2-yl)disulfanyl]propanamide (PubChem CID 46885521) has the molecular formula C27H36N2O13S2 and a molecular weight of 660.72 g/mol. Its IUPAC name is (2R)-2-acetamido-N-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoxan-3-yl]-3-[(6-hydroxynaphthalen-2-yl)disulfanyl]propanamide.

Molecular Properties

• Compound Name: (2R)-2-acetamido-N-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoxan-3-yl]-3-[(6-hydroxynaphthalen-2-yl)disulfanyl]propanamide
• PubChem CID: 46885521
• Molecular Formula: C27H36N2O13S2
• Molecular Weight: 660.72 g/mol
• Exact Mass: 660.17
• IUPAC Name: (2R)-2-acetamido-N-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoxan-3-yl]-3-[(6-hydroxynaphthalen-2-yl)disulfanyl]propanamide
• SMILES: CC(=O)N[C@@H](CSSc1ccc2cc(O)ccc2c1)C(=O)NC1[C@@H](OC2[C@H](O)[C@H](O)C(O)[C@@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C27H36N2O13S2/c1-10(31)28-15(9-43-44-14-5-3-11-6-13(32)4-2-12(11)7-14)26(40)29-17-19(34)18(33)16(8-30)41-27(17)42-25-23(38)21(36)20(35)22(37)24(25)39/h2-7,15-25,27,30,32-39H,8-9H2,1H3,(H,28,31)(H,29,40)/t15-,16+,17?,18+,19+,20?,21+,22+,23+,24+,25?,27+/m0/s1
• InChIKey: OATYWLWICFHISA-DZSFSLTASA-N
• XLogP: -3.08
• TPSA: 258.73 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	660.72
LogP ≤ 5	-3.08
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-N-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoxan-3-yl]-3-[(6-hydroxynaphthalen-2-yl)disulfanyl]propanamide?

The IUPAC name of (2R)-2-acetamido-N-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoxan-3-yl]-3-[(6-hydroxynaphthalen-2-yl)disulfanyl]propanamide (CID 46885521) is (2R)-2-acetamido-N-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoxan-3-yl]-3-[(6-hydroxynaphthalen-2-yl)disulfanyl]propanamide.

What is the SMILES notation for (2R)-2-acetamido-N-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoxan-3-yl]-3-[(6-hydroxynaphthalen-2-yl)disulfanyl]propanamide?

The canonical SMILES for (2R)-2-acetamido-N-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoxan-3-yl]-3-[(6-hydroxynaphthalen-2-yl)disulfanyl]propanamide is CC(=O)N[C@@H](CSSc1ccc2cc(O)ccc2c1)C(=O)NC1[C@@H](OC2[C@H](O)[C@H](O)C(O)[C@@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O.

What is the InChIKey of (2R)-2-acetamido-N-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoxan-3-yl]-3-[(6-hydroxynaphthalen-2-yl)disulfanyl]propanamide?

The InChIKey is OATYWLWICFHISA-DZSFSLTASA-N. The full InChI is InChI=1S/C27H36N2O13S2/c1-10(31)28-15(9-43-44-14-5-3-11-6-13(32)4-2-12(11)7-14)26(40)29-17-19(34)18(33)16(8-30)41-27(17)42-25-23(38)21(36)20(35)22(37)24(25)39/h2-7,15-25,27,30,32-39H,8-9H2,1H3,(H,28,31)(H,29,40)/t15-,16+,17?,18+,19+,20?,21+,22+,23+,24+,25?,27+/m0/s1.

What are the key properties of (2R)-2-acetamido-N-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoxan-3-yl]-3-[(6-hydroxynaphthalen-2-yl)disulfanyl]propanamide?

(2R)-2-acetamido-N-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoxan-3-yl]-3-[(6-hydroxynaphthalen-2-yl)disulfanyl]propanamide has a molecular weight of 660.72 g/mol, XLogP of -3.08, 10 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-acetamido-N-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoxan-3-yl]-3-[(6-hydroxynaphthalen-2-yl)disulfanyl]propanamide is sourced from PubChem (CID 46885521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).