tert-butyl 2-[[2-[[2-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]acetyl]-(2-methylpropyl)amino]acetate

C28H46N4O12 — CID 11767361

About tert-butyl 2-[[2-[[2-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]acetyl]-(2-methylpropyl)amino]acetate

tert-butyl 2-[[2-[[2-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]acetyl]-(2-methylpropyl)amino]acetate (PubChem CID 11767361) has the molecular formula C28H46N4O12 and a molecular weight of 630.69 g/mol. Its IUPAC name is tert-butyl 2-[[2-[[2-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]acetyl]-(2-methylpropyl)amino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[[2-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]acetyl]-(2-methylpropyl)amino]acetate
• PubChem CID: 11767361
• Molecular Formula: C28H46N4O12
• Molecular Weight: 630.69 g/mol
• Exact Mass: 630.31
• IUPAC Name: tert-butyl 2-[[2-[[2-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]acetyl]-(2-methylpropyl)amino]acetate
• SMILES: CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1NC(=O)CNCC(=O)N(CC(=O)OC(C)(C)C)CC(C)C
• InChI: InChI=1S/C28H46N4O12/c1-15(2)12-32(13-23(39)44-28(7,8)9)22(38)11-29-10-21(37)31-27-24(30-16(3)33)26(42-19(6)36)25(41-18(5)35)20(43-27)14-40-17(4)34/h15,20,24-27,29H,10-14H2,1-9H3,(H,30,33)(H,31,37)/t20-,24-,25-,26-,27-/m1/s1
• InChIKey: SELONVRHSISBLV-WRBNZHCPSA-N
• XLogP: -0.83
• TPSA: 204.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.69
LogP ≤ 5	-0.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[[2-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]acetyl]-(2-methylpropyl)amino]acetate?

The IUPAC name of tert-butyl 2-[[2-[[2-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]acetyl]-(2-methylpropyl)amino]acetate (CID 11767361) is tert-butyl 2-[[2-[[2-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]acetyl]-(2-methylpropyl)amino]acetate.

What is the SMILES notation for tert-butyl 2-[[2-[[2-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]acetyl]-(2-methylpropyl)amino]acetate?

The canonical SMILES for tert-butyl 2-[[2-[[2-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]acetyl]-(2-methylpropyl)amino]acetate is CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1NC(=O)CNCC(=O)N(CC(=O)OC(C)(C)C)CC(C)C.

What is the InChIKey of tert-butyl 2-[[2-[[2-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]acetyl]-(2-methylpropyl)amino]acetate?

The InChIKey is SELONVRHSISBLV-WRBNZHCPSA-N. The full InChI is InChI=1S/C28H46N4O12/c1-15(2)12-32(13-23(39)44-28(7,8)9)22(38)11-29-10-21(37)31-27-24(30-16(3)33)26(42-19(6)36)25(41-18(5)35)20(43-27)14-40-17(4)34/h15,20,24-27,29H,10-14H2,1-9H3,(H,30,33)(H,31,37)/t20-,24-,25-,26-,27-/m1/s1.

What are the key properties of tert-butyl 2-[[2-[[2-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]acetyl]-(2-methylpropyl)amino]acetate?

tert-butyl 2-[[2-[[2-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]acetyl]-(2-methylpropyl)amino]acetate has a molecular weight of 630.69 g/mol, XLogP of -0.83, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-[[2-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]acetyl]-(2-methylpropyl)amino]acetate is sourced from PubChem (CID 11767361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).