[(2R,3R,4R,5S)-5-[(1R)-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] 3-(4-nitrophenyl)propanoate

C33H40N6O15 — CID 101339376

About [(2R,3R,4R,5S)-5-[(1R)-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] 3-(4-nitrophenyl)propanoate

[(2R,3R,4R,5S)-5-[(1R)-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] 3-(4-nitrophenyl)propanoate (PubChem CID 101339376) has the molecular formula C33H40N6O15 and a molecular weight of 760.71 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-5-[(1R)-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] 3-(4-nitrophenyl)propanoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S)-5-[(1R)-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] 3-(4-nitrophenyl)propanoate
• PubChem CID: 101339376
• Molecular Formula: C33H40N6O15
• Molecular Weight: 760.71 g/mol
• Exact Mass: 760.26
• IUPAC Name: [(2R,3R,4R,5S)-5-[(1R)-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] 3-(4-nitrophenyl)propanoate
• SMILES: CO[C@H]1[C@@H](OC(=O)CCc2ccc([N+](=O)[O-])cc2)[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/C33H40N6O15/c1-15-4-3-5-18(29(45)35-15)36-30(46)20-14-19(40)23(43)32(51-20)54-26(28(34)44)25-24(50-2)27(31(53-25)38-13-12-21(41)37-33(38)47)52-22(42)11-8-16-6-9-17(10-7-16)39(48)49/h6-7,9-10,12-15,18-19,23-27,31-32,40,43H,3-5,8,11H2,1-2H3,(H2,34,44)(H,35,45)(H,36,46)(H,37,41,47)/t15-,18+,19+,23+,24-,25+,26-,27-,31-,32-/m1/s1
• InChIKey: JRWFCUWUYBRBBS-WNRJDHIISA-N
• XLogP: -2.09
• TPSA: 302.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	760.71
LogP ≤ 5	-2.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-5-[(1R)-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] 3-(4-nitrophenyl)propanoate?

The IUPAC name of [(2R,3R,4R,5S)-5-[(1R)-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] 3-(4-nitrophenyl)propanoate (CID 101339376) is [(2R,3R,4R,5S)-5-[(1R)-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] 3-(4-nitrophenyl)propanoate.

What is the SMILES notation for [(2R,3R,4R,5S)-5-[(1R)-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] 3-(4-nitrophenyl)propanoate?

The canonical SMILES for [(2R,3R,4R,5S)-5-[(1R)-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] 3-(4-nitrophenyl)propanoate is CO[C@H]1[C@@H](OC(=O)CCc2ccc([N+](=O)[O-])cc2)[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-[(1R)-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] 3-(4-nitrophenyl)propanoate?

The InChIKey is JRWFCUWUYBRBBS-WNRJDHIISA-N. The full InChI is InChI=1S/C33H40N6O15/c1-15-4-3-5-18(29(45)35-15)36-30(46)20-14-19(40)23(43)32(51-20)54-26(28(34)44)25-24(50-2)27(31(53-25)38-13-12-21(41)37-33(38)47)52-22(42)11-8-16-6-9-17(10-7-16)39(48)49/h6-7,9-10,12-15,18-19,23-27,31-32,40,43H,3-5,8,11H2,1-2H3,(H2,34,44)(H,35,45)(H,36,46)(H,37,41,47)/t15-,18+,19+,23+,24-,25+,26-,27-,31-,32-/m1/s1.

What are the key properties of [(2R,3R,4R,5S)-5-[(1R)-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] 3-(4-nitrophenyl)propanoate?

[(2R,3R,4R,5S)-5-[(1R)-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] 3-(4-nitrophenyl)propanoate has a molecular weight of 760.71 g/mol, XLogP of -2.09, 13 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S)-5-[(1R)-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] 3-(4-nitrophenyl)propanoate is sourced from PubChem (CID 101339376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).