[(2R,3R,4R,5S)-5-[(1S)-2-amino-1-[[(2S,3S,4S)-3,4-dihydroxy-6-[[(3S,7R)-7-methyl-2-oxoazepan-3-yl]carbamoyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] 11-aminoundecanoate

C35H54N6O13 — CID 44518606

About [(2R,3R,4R,5S)-5-[(1S)-2-amino-1-[[(2S,3S,4S)-3,4-dihydroxy-6-[[(3S,7R)-7-methyl-2-oxoazepan-3-yl]carbamoyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] 11-aminoundecanoate

[(2R,3R,4R,5S)-5-[(1S)-2-amino-1-[[(2S,3S,4S)-3,4-dihydroxy-6-[[(3S,7R)-7-methyl-2-oxoazepan-3-yl]carbamoyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] 11-aminoundecanoate (PubChem CID 44518606) has the molecular formula C35H54N6O13 and a molecular weight of 766.85 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-5-[(1S)-2-amino-1-[[(2S,3S,4S)-3,4-dihydroxy-6-[[(3S,7R)-7-methyl-2-oxoazepan-3-yl]carbamoyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] 11-aminoundecanoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S)-5-[(1S)-2-amino-1-[[(2S,3S,4S)-3,4-dihydroxy-6-[[(3S,7R)-7-methyl-2-oxoazepan-3-yl]carbamoyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] 11-aminoundecanoate
• PubChem CID: 44518606
• Molecular Formula: C35H54N6O13
• Molecular Weight: 766.85 g/mol
• Exact Mass: 766.37
• IUPAC Name: [(2R,3R,4R,5S)-5-[(1S)-2-amino-1-[[(2S,3S,4S)-3,4-dihydroxy-6-[[(3S,7R)-7-methyl-2-oxoazepan-3-yl]carbamoyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] 11-aminoundecanoate
• SMILES: CO[C@H]1[C@@H](OC(=O)CCCCCCCCCCN)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@H](O[C@H]1OC(C(=O)N[C@H]2CCC[C@@H](C)NC2=O)=C[C@H](O)[C@@H]1O)C(N)=O
• InChI: InChI=1S/C35H54N6O13/c1-19-12-11-13-20(31(47)38-19)39-32(48)22-18-21(42)25(45)34(51-22)54-28(30(37)46)27-26(50-2)29(33(53-27)41-17-15-23(43)40-35(41)49)52-24(44)14-9-7-5-3-4-6-8-10-16-36/h15,17-21,25-29,33-34,42,45H,3-14,16,36H2,1-2H3,(H2,37,46)(H,38,47)(H,39,48)(H,40,43,49)/t19-,20+,21+,25+,26-,27+,28+,29-,33-,34-/m1/s1
• InChIKey: SAMOPLPEBACXCH-YFFKVQCNSA-N
• XLogP: -1.16
• TPSA: 285.85 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	766.85
LogP ≤ 5	-1.16
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-5-[(1S)-2-amino-1-[[(2S,3S,4S)-3,4-dihydroxy-6-[[(3S,7R)-7-methyl-2-oxoazepan-3-yl]carbamoyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] 11-aminoundecanoate?

The IUPAC name of [(2R,3R,4R,5S)-5-[(1S)-2-amino-1-[[(2S,3S,4S)-3,4-dihydroxy-6-[[(3S,7R)-7-methyl-2-oxoazepan-3-yl]carbamoyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] 11-aminoundecanoate (CID 44518606) is [(2R,3R,4R,5S)-5-[(1S)-2-amino-1-[[(2S,3S,4S)-3,4-dihydroxy-6-[[(3S,7R)-7-methyl-2-oxoazepan-3-yl]carbamoyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] 11-aminoundecanoate.

What is the SMILES notation for [(2R,3R,4R,5S)-5-[(1S)-2-amino-1-[[(2S,3S,4S)-3,4-dihydroxy-6-[[(3S,7R)-7-methyl-2-oxoazepan-3-yl]carbamoyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] 11-aminoundecanoate?

The canonical SMILES for [(2R,3R,4R,5S)-5-[(1S)-2-amino-1-[[(2S,3S,4S)-3,4-dihydroxy-6-[[(3S,7R)-7-methyl-2-oxoazepan-3-yl]carbamoyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] 11-aminoundecanoate is CO[C@H]1[C@@H](OC(=O)CCCCCCCCCCN)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@H](O[C@H]1OC(C(=O)N[C@H]2CCC[C@@H](C)NC2=O)=C[C@H](O)[C@@H]1O)C(N)=O.

What is the InChIKey of [(2R,3R,4R,5S)-5-[(1S)-2-amino-1-[[(2S,3S,4S)-3,4-dihydroxy-6-[[(3S,7R)-7-methyl-2-oxoazepan-3-yl]carbamoyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] 11-aminoundecanoate?

The InChIKey is SAMOPLPEBACXCH-YFFKVQCNSA-N. The full InChI is InChI=1S/C35H54N6O13/c1-19-12-11-13-20(31(47)38-19)39-32(48)22-18-21(42)25(45)34(51-22)54-28(30(37)46)27-26(50-2)29(33(53-27)41-17-15-23(43)40-35(41)49)52-24(44)14-9-7-5-3-4-6-8-10-16-36/h15,17-21,25-29,33-34,42,45H,3-14,16,36H2,1-2H3,(H2,37,46)(H,38,47)(H,39,48)(H,40,43,49)/t19-,20+,21+,25+,26-,27+,28+,29-,33-,34-/m1/s1.

What are the key properties of [(2R,3R,4R,5S)-5-[(1S)-2-amino-1-[[(2S,3S,4S)-3,4-dihydroxy-6-[[(3S,7R)-7-methyl-2-oxoazepan-3-yl]carbamoyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] 11-aminoundecanoate?

[(2R,3R,4R,5S)-5-[(1S)-2-amino-1-[[(2S,3S,4S)-3,4-dihydroxy-6-[[(3S,7R)-7-methyl-2-oxoazepan-3-yl]carbamoyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] 11-aminoundecanoate has a molecular weight of 766.85 g/mol, XLogP of -1.16, 19 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S)-5-[(1S)-2-amino-1-[[(2S,3S,4S)-3,4-dihydroxy-6-[[(3S,7R)-7-methyl-2-oxoazepan-3-yl]carbamoyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] 11-aminoundecanoate is sourced from PubChem (CID 44518606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).