tert-butyl N-[(2S)-1-[[(2S)-1-[[5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C21H34N6O9 — CID 178073742

About tert-butyl N-[(2S)-1-[[(2S)-1-[[5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S)-1-[[5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 178073742) has the molecular formula C21H34N6O9 and a molecular weight of 514.54 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[[5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(2S)-1-[[5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 178073742
• Molecular Formula: C21H34N6O9
• Molecular Weight: 514.54 g/mol
• Exact Mass: 514.24
• IUPAC Name: tert-butyl N-[(2S)-1-[[(2S)-1-[[5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
• InChI: InChI=1S/C21H34N6O9/c1-9(2)12(24-20(34)36-21(4,5)6)16(32)23-10(3)15(31)25-18-22-8-27(19(33)26-18)17-14(30)13(29)11(7-28)35-17/h8-14,17,28-30H,7H2,1-6H3,(H,23,32)(H,24,34)(H,25,26,31,33)/t10-,11+,12-,13+,14+,17+/m0/s1
• InChIKey: RMBJQQBWRUVOBD-JMHRQYRASA-N
• XLogP: -1.76
• TPSA: 214.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	514.54
LogP ≤ 5	-1.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 178073742) is tert-butyl N-[(2S)-1-[[(2S)-1-[[5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-1-[[5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-[[5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-[[5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is RMBJQQBWRUVOBD-JMHRQYRASA-N. The full InChI is InChI=1S/C21H34N6O9/c1-9(2)12(24-20(34)36-21(4,5)6)16(32)23-10(3)15(31)25-18-22-8-27(19(33)26-18)17-14(30)13(29)11(7-28)35-17/h8-14,17,28-30H,7H2,1-6H3,(H,23,32)(H,24,34)(H,25,26,31,33)/t10-,11+,12-,13+,14+,17+/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[[5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[[(2S)-1-[[5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 514.54 g/mol, XLogP of -1.76, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(2S)-1-[[5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 178073742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).