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

C27H40N4O8S2 — CID 101218345

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

(2R)-2-acetamido-N-[(2R,3R,4R,5S,6R)-2-cyclohexylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[(1,2,6-trimethyl-3,5-dioxopyrazolo[1,2-a]pyrazol-7-yl)methylsulfanyl]propanamide (PubChem CID 101218345) has the molecular formula C27H40N4O8S2 and a molecular weight of 612.77 g/mol. Its IUPAC name is (2R)-2-acetamido-N-[(2R,3R,4R,5S,6R)-2-cyclohexylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[(1,2,6-trimethyl-3,5-dioxopyrazolo[1,2-a]pyrazol-7-yl)methylsulfanyl]propanamide.

Molecular Properties

• Compound Name: (2R)-2-acetamido-N-[(2R,3R,4R,5S,6R)-2-cyclohexylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[(1,2,6-trimethyl-3,5-dioxopyrazolo[1,2-a]pyrazol-7-yl)methylsulfanyl]propanamide
• PubChem CID: 101218345
• Molecular Formula: C27H40N4O8S2
• Molecular Weight: 612.77 g/mol
• Exact Mass: 612.23
• IUPAC Name: (2R)-2-acetamido-N-[(2R,3R,4R,5S,6R)-2-cyclohexylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[(1,2,6-trimethyl-3,5-dioxopyrazolo[1,2-a]pyrazol-7-yl)methylsulfanyl]propanamide
• SMILES: CC(=O)N[C@@H](CSCc1c(C)c(=O)n2c(=O)c(C)c(C)n12)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1SC1CCCCC1
• InChI: InChI=1S/C27H40N4O8S2/c1-13-15(3)30-19(14(2)26(38)31(30)25(13)37)12-40-11-18(28-16(4)33)24(36)29-21-23(35)22(34)20(10-32)39-27(21)41-17-8-6-5-7-9-17/h17-18,20-23,27,32,34-35H,5-12H2,1-4H3,(H,28,33)(H,29,36)/t18-,20+,21+,22+,23+,27+/m0/s1
• InChIKey: DRWFPRPWGNGKJG-MHNBBPEJSA-N
• XLogP: -0.15
• TPSA: 171.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.77
LogP ≤ 5	-0.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (2R)-2-acetamido-N-[(2R,3R,4R,5S,6R)-2-cyclohexylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[(1,2,6-trimethyl-3,5-dioxopyrazolo[1,2-a]pyrazol-7-yl)methylsulfanyl]propanamide (CID 101218345) is (2R)-2-acetamido-N-[(2R,3R,4R,5S,6R)-2-cyclohexylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[(1,2,6-trimethyl-3,5-dioxopyrazolo[1,2-a]pyrazol-7-yl)methylsulfanyl]propanamide.

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

The canonical SMILES for (2R)-2-acetamido-N-[(2R,3R,4R,5S,6R)-2-cyclohexylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[(1,2,6-trimethyl-3,5-dioxopyrazolo[1,2-a]pyrazol-7-yl)methylsulfanyl]propanamide is CC(=O)N[C@@H](CSCc1c(C)c(=O)n2c(=O)c(C)c(C)n12)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1SC1CCCCC1.

What is the InChIKey of (2R)-2-acetamido-N-[(2R,3R,4R,5S,6R)-2-cyclohexylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[(1,2,6-trimethyl-3,5-dioxopyrazolo[1,2-a]pyrazol-7-yl)methylsulfanyl]propanamide?

The InChIKey is DRWFPRPWGNGKJG-MHNBBPEJSA-N. The full InChI is InChI=1S/C27H40N4O8S2/c1-13-15(3)30-19(14(2)26(38)31(30)25(13)37)12-40-11-18(28-16(4)33)24(36)29-21-23(35)22(34)20(10-32)39-27(21)41-17-8-6-5-7-9-17/h17-18,20-23,27,32,34-35H,5-12H2,1-4H3,(H,28,33)(H,29,36)/t18-,20+,21+,22+,23+,27+/m0/s1.

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

(2R)-2-acetamido-N-[(2R,3R,4R,5S,6R)-2-cyclohexylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[(1,2,6-trimethyl-3,5-dioxopyrazolo[1,2-a]pyrazol-7-yl)methylsulfanyl]propanamide has a molecular weight of 612.77 g/mol, XLogP of -0.15, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-acetamido-N-[(2R,3R,4R,5S,6R)-2-cyclohexylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[(1,2,6-trimethyl-3,5-dioxopyrazolo[1,2-a]pyrazol-7-yl)methylsulfanyl]propanamide is sourced from PubChem (CID 101218345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).