(3S,4R,6R)-6-[(2S,4R,5S)-3-acetamido-2-tert-butyl-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]-3-propan-2-yloxyoxane-2-carboxamide

C31H46N6O10 — CID 158712045

About (3S,4R,6R)-6-[(2S,4R,5S)-3-acetamido-2-tert-butyl-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]-3-propan-2-yloxyoxane-2-carboxamide

(3S,4R,6R)-6-[(2S,4R,5S)-3-acetamido-2-tert-butyl-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]-3-propan-2-yloxyoxane-2-carboxamide (PubChem CID 158712045) has the molecular formula C31H46N6O10 and a molecular weight of 662.74 g/mol. Its IUPAC name is (3S,4R,6R)-6-[(2S,4R,5S)-3-acetamido-2-tert-butyl-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]-3-propan-2-yloxyoxane-2-carboxamide.

Molecular Properties

• Compound Name: (3S,4R,6R)-6-[(2S,4R,5S)-3-acetamido-2-tert-butyl-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]-3-propan-2-yloxyoxane-2-carboxamide
• PubChem CID: 158712045
• Molecular Formula: C31H46N6O10
• Molecular Weight: 662.74 g/mol
• Exact Mass: 662.33
• IUPAC Name: (3S,4R,6R)-6-[(2S,4R,5S)-3-acetamido-2-tert-butyl-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]-3-propan-2-yloxyoxane-2-carboxamide
• SMILES: CC(=O)NC1[C@@H](O[C@@H]2OC(C(=O)NCc3ccc(-c4nnc(C)nn4)cc3)[C@@H](OC(C)C)[C@H](O)C2O)[C@H](O)C(CO)O[C@H]1C(C)(C)C
• InChI: InChI=1S/C31H46N6O10/c1-14(2)44-25-22(41)23(42)30(46-24-20(33-16(4)39)27(31(5,6)7)45-19(13-38)21(24)40)47-26(25)29(43)32-12-17-8-10-18(11-9-17)28-36-34-15(3)35-37-28/h8-11,14,19-27,30,38,40-42H,12-13H2,1-7H3,(H,32,43)(H,33,39)/t19?,20?,21-,22-,23?,24-,25+,26?,27-,30-/m1/s1
• InChIKey: VXSRNURIFFXHAI-ZLYCNAGRSA-N
• XLogP: -0.84
• TPSA: 227.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	662.74
LogP ≤ 5	-0.84
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6R)-6-[(2S,4R,5S)-3-acetamido-2-tert-butyl-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]-3-propan-2-yloxyoxane-2-carboxamide?

The IUPAC name of (3S,4R,6R)-6-[(2S,4R,5S)-3-acetamido-2-tert-butyl-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]-3-propan-2-yloxyoxane-2-carboxamide (CID 158712045) is (3S,4R,6R)-6-[(2S,4R,5S)-3-acetamido-2-tert-butyl-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]-3-propan-2-yloxyoxane-2-carboxamide.

What is the SMILES notation for (3S,4R,6R)-6-[(2S,4R,5S)-3-acetamido-2-tert-butyl-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]-3-propan-2-yloxyoxane-2-carboxamide?

The canonical SMILES for (3S,4R,6R)-6-[(2S,4R,5S)-3-acetamido-2-tert-butyl-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]-3-propan-2-yloxyoxane-2-carboxamide is CC(=O)NC1[C@@H](O[C@@H]2OC(C(=O)NCc3ccc(-c4nnc(C)nn4)cc3)[C@@H](OC(C)C)[C@H](O)C2O)[C@H](O)C(CO)O[C@H]1C(C)(C)C.

What is the InChIKey of (3S,4R,6R)-6-[(2S,4R,5S)-3-acetamido-2-tert-butyl-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]-3-propan-2-yloxyoxane-2-carboxamide?

The InChIKey is VXSRNURIFFXHAI-ZLYCNAGRSA-N. The full InChI is InChI=1S/C31H46N6O10/c1-14(2)44-25-22(41)23(42)30(46-24-20(33-16(4)39)27(31(5,6)7)45-19(13-38)21(24)40)47-26(25)29(43)32-12-17-8-10-18(11-9-17)28-36-34-15(3)35-37-28/h8-11,14,19-27,30,38,40-42H,12-13H2,1-7H3,(H,32,43)(H,33,39)/t19?,20?,21-,22-,23?,24-,25+,26?,27-,30-/m1/s1.

What are the key properties of (3S,4R,6R)-6-[(2S,4R,5S)-3-acetamido-2-tert-butyl-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]-3-propan-2-yloxyoxane-2-carboxamide?

(3S,4R,6R)-6-[(2S,4R,5S)-3-acetamido-2-tert-butyl-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]-3-propan-2-yloxyoxane-2-carboxamide has a molecular weight of 662.74 g/mol, XLogP of -0.84, 10 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,6R)-6-[(2S,4R,5S)-3-acetamido-2-tert-butyl-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]-3-propan-2-yloxyoxane-2-carboxamide is sourced from PubChem (CID 158712045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).