[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[2-[(2S,3S)-3-(4-methoxyphenyl)aziridine-2-carbonyl]phenoxy]oxan-2-yl]methyl acetate

C30H34N2O11 — CID 98299110

About [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[2-[(2S,3S)-3-(4-methoxyphenyl)aziridine-2-carbonyl]phenoxy]oxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[2-[(2S,3S)-3-(4-methoxyphenyl)aziridine-2-carbonyl]phenoxy]oxan-2-yl]methyl acetate (PubChem CID 98299110) has the molecular formula C30H34N2O11 and a molecular weight of 598.61 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[2-[(2S,3S)-3-(4-methoxyphenyl)aziridine-2-carbonyl]phenoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[2-[(2S,3S)-3-(4-methoxyphenyl)aziridine-2-carbonyl]phenoxy]oxan-2-yl]methyl acetate
• PubChem CID: 98299110
• Molecular Formula: C30H34N2O11
• Molecular Weight: 598.61 g/mol
• Exact Mass: 598.22
• IUPAC Name: [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[2-[(2S,3S)-3-(4-methoxyphenyl)aziridine-2-carbonyl]phenoxy]oxan-2-yl]methyl acetate
• SMILES: COc1ccc([C@@H]2N[C@@H]2C(=O)c2ccccc2O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)cc1
• InChI: InChI=1S/C30H34N2O11/c1-15(33)31-26-29(41-18(4)36)28(40-17(3)35)23(14-39-16(2)34)43-30(26)42-22-9-7-6-8-21(22)27(37)25-24(32-25)19-10-12-20(38-5)13-11-19/h6-13,23-26,28-30,32H,14H2,1-5H3,(H,31,33)/t23-,24+,25+,26-,28-,29-,30-/m1/s1
• InChIKey: IOUUNJFANNRICA-GEIDWKMVSA-N
• XLogP: 1.63
• TPSA: 174.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.61
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[2-[(2S,3S)-3-(4-methoxyphenyl)aziridine-2-carbonyl]phenoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[2-[(2S,3S)-3-(4-methoxyphenyl)aziridine-2-carbonyl]phenoxy]oxan-2-yl]methyl acetate (CID 98299110) is [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[2-[(2S,3S)-3-(4-methoxyphenyl)aziridine-2-carbonyl]phenoxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[2-[(2S,3S)-3-(4-methoxyphenyl)aziridine-2-carbonyl]phenoxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[2-[(2S,3S)-3-(4-methoxyphenyl)aziridine-2-carbonyl]phenoxy]oxan-2-yl]methyl acetate is COc1ccc([C@@H]2N[C@@H]2C(=O)c2ccccc2O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)cc1.

What is the InChIKey of [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[2-[(2S,3S)-3-(4-methoxyphenyl)aziridine-2-carbonyl]phenoxy]oxan-2-yl]methyl acetate?

The InChIKey is IOUUNJFANNRICA-GEIDWKMVSA-N. The full InChI is InChI=1S/C30H34N2O11/c1-15(33)31-26-29(41-18(4)36)28(40-17(3)35)23(14-39-16(2)34)43-30(26)42-22-9-7-6-8-21(22)27(37)25-24(32-25)19-10-12-20(38-5)13-11-19/h6-13,23-26,28-30,32H,14H2,1-5H3,(H,31,33)/t23-,24+,25+,26-,28-,29-,30-/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[2-[(2S,3S)-3-(4-methoxyphenyl)aziridine-2-carbonyl]phenoxy]oxan-2-yl]methyl acetate?

[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[2-[(2S,3S)-3-(4-methoxyphenyl)aziridine-2-carbonyl]phenoxy]oxan-2-yl]methyl acetate has a molecular weight of 598.61 g/mol, XLogP of 1.63, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[2-[(2S,3S)-3-(4-methoxyphenyl)aziridine-2-carbonyl]phenoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 98299110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).