(2R)-N-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoxan-3-yl]-2-(propanoylamino)-3-[(1,2,6-trimethyl-3,5-dioxopyrazolo[1,2-a]pyrazol-7-yl)methylsulfanyl]propanamide

C28H42N4O14S — CID 162878847

About (2R)-N-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoxan-3-yl]-2-(propanoylamino)-3-[(1,2,6-trimethyl-3,5-dioxopyrazolo[1,2-a]pyrazol-7-yl)methylsulfanyl]propanamide

(2R)-N-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoxan-3-yl]-2-(propanoylamino)-3-[(1,2,6-trimethyl-3,5-dioxopyrazolo[1,2-a]pyrazol-7-yl)methylsulfanyl]propanamide (PubChem CID 162878847) has the molecular formula C28H42N4O14S and a molecular weight of 690.72 g/mol. Its IUPAC name is (2R)-N-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoxan-3-yl]-2-(propanoylamino)-3-[(1,2,6-trimethyl-3,5-dioxopyrazolo[1,2-a]pyrazol-7-yl)methylsulfanyl]propanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoxan-3-yl]-2-(propanoylamino)-3-[(1,2,6-trimethyl-3,5-dioxopyrazolo[1,2-a]pyrazol-7-yl)methylsulfanyl]propanamide
• PubChem CID: 162878847
• Molecular Formula: C28H42N4O14S
• Molecular Weight: 690.72 g/mol
• Exact Mass: 690.24
• IUPAC Name: (2R)-N-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoxan-3-yl]-2-(propanoylamino)-3-[(1,2,6-trimethyl-3,5-dioxopyrazolo[1,2-a]pyrazol-7-yl)methylsulfanyl]propanamide
• SMILES: CCC(=O)N[C@@H](CSCc1c(C)c(=O)n2c(=O)c(C)c(C)n12)C(=O)N[C@H]1[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/C28H42N4O14S/c1-5-15(34)29-12(7-47-8-13-10(3)27(44)32-26(43)9(2)11(4)31(13)32)25(42)30-16-18(36)17(35)14(6-33)45-28(16)46-24-22(40)20(38)19(37)21(39)23(24)41/h12,14,16-24,28,33,35-41H,5-8H2,1-4H3,(H,29,34)(H,30,42)/t12-,14-,16+,17+,18+,19?,20-,21+,22+,23+,24?,28-/m0/s1
• InChIKey: YKMLZEKJURNUPR-BXVBJYIOSA-N
• XLogP: -5.62
• TPSA: 281.46 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	690.72
LogP ≤ 5	-5.62
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoxan-3-yl]-2-(propanoylamino)-3-[(1,2,6-trimethyl-3,5-dioxopyrazolo[1,2-a]pyrazol-7-yl)methylsulfanyl]propanamide?

The IUPAC name of (2R)-N-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoxan-3-yl]-2-(propanoylamino)-3-[(1,2,6-trimethyl-3,5-dioxopyrazolo[1,2-a]pyrazol-7-yl)methylsulfanyl]propanamide (CID 162878847) is (2R)-N-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoxan-3-yl]-2-(propanoylamino)-3-[(1,2,6-trimethyl-3,5-dioxopyrazolo[1,2-a]pyrazol-7-yl)methylsulfanyl]propanamide.

What is the SMILES notation for (2R)-N-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoxan-3-yl]-2-(propanoylamino)-3-[(1,2,6-trimethyl-3,5-dioxopyrazolo[1,2-a]pyrazol-7-yl)methylsulfanyl]propanamide?

The canonical SMILES for (2R)-N-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoxan-3-yl]-2-(propanoylamino)-3-[(1,2,6-trimethyl-3,5-dioxopyrazolo[1,2-a]pyrazol-7-yl)methylsulfanyl]propanamide is CCC(=O)N[C@@H](CSCc1c(C)c(=O)n2c(=O)c(C)c(C)n12)C(=O)N[C@H]1[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)-N-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoxan-3-yl]-2-(propanoylamino)-3-[(1,2,6-trimethyl-3,5-dioxopyrazolo[1,2-a]pyrazol-7-yl)methylsulfanyl]propanamide?

The InChIKey is YKMLZEKJURNUPR-BXVBJYIOSA-N. The full InChI is InChI=1S/C28H42N4O14S/c1-5-15(34)29-12(7-47-8-13-10(3)27(44)32-26(43)9(2)11(4)31(13)32)25(42)30-16-18(36)17(35)14(6-33)45-28(16)46-24-22(40)20(38)19(37)21(39)23(24)41/h12,14,16-24,28,33,35-41H,5-8H2,1-4H3,(H,29,34)(H,30,42)/t12-,14-,16+,17+,18+,19?,20-,21+,22+,23+,24?,28-/m0/s1.

What are the key properties of (2R)-N-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoxan-3-yl]-2-(propanoylamino)-3-[(1,2,6-trimethyl-3,5-dioxopyrazolo[1,2-a]pyrazol-7-yl)methylsulfanyl]propanamide?

(2R)-N-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoxan-3-yl]-2-(propanoylamino)-3-[(1,2,6-trimethyl-3,5-dioxopyrazolo[1,2-a]pyrazol-7-yl)methylsulfanyl]propanamide has a molecular weight of 690.72 g/mol, XLogP of -5.62, 11 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoxan-3-yl]-2-(propanoylamino)-3-[(1,2,6-trimethyl-3,5-dioxopyrazolo[1,2-a]pyrazol-7-yl)methylsulfanyl]propanamide is sourced from PubChem (CID 162878847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).