[(2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3R,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-formyloxolan-2-yl]-2-oxoethoxy]-3-benzoyloxy-6-[[(3S,7R)-7-methyl-2-oxoazepan-3-yl]carbamoyl]-3,4-dihydro-2H-pyran-4-yl] benzoate

C45H43N5O15 — CID 59916401

About [(2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3R,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-formyloxolan-2-yl]-2-oxoethoxy]-3-benzoyloxy-6-[[(3S,7R)-7-methyl-2-oxoazepan-3-yl]carbamoyl]-3,4-dihydro-2H-pyran-4-yl] benzoate

[(2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3R,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-formyloxolan-2-yl]-2-oxoethoxy]-3-benzoyloxy-6-[[(3S,7R)-7-methyl-2-oxoazepan-3-yl]carbamoyl]-3,4-dihydro-2H-pyran-4-yl] benzoate (PubChem CID 59916401) has the molecular formula C45H43N5O15 and a molecular weight of 893.86 g/mol. Its IUPAC name is [(2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3R,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-formyloxolan-2-yl]-2-oxoethoxy]-3-benzoyloxy-6-[[(3S,7R)-7-methyl-2-oxoazepan-3-yl]carbamoyl]-3,4-dihydro-2H-pyran-4-yl] benzoate.

Molecular Properties

• Compound Name: [(2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3R,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-formyloxolan-2-yl]-2-oxoethoxy]-3-benzoyloxy-6-[[(3S,7R)-7-methyl-2-oxoazepan-3-yl]carbamoyl]-3,4-dihydro-2H-pyran-4-yl] benzoate
• PubChem CID: 59916401
• Molecular Formula: C45H43N5O15
• Molecular Weight: 893.86 g/mol
• Exact Mass: 893.28
• IUPAC Name: [(2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3R,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-formyloxolan-2-yl]-2-oxoethoxy]-3-benzoyloxy-6-[[(3S,7R)-7-methyl-2-oxoazepan-3-yl]carbamoyl]-3,4-dihydro-2H-pyran-4-yl] benzoate
• SMILES: C[C@@H]1CCC[C@H](NC(=O)C2=C[C@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H](O[C@@H](C(N)=O)[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](OC(=O)c4ccccc4)[C@@H]3C=O)O2)C(=O)N1
• InChI: InChI=1S/C45H43N5O15/c1-24-12-11-19-29(38(54)47-24)48-39(55)31-22-30(60-41(56)25-13-5-2-6-14-25)35(64-43(58)27-17-9-4-10-18-27)44(61-31)65-36(37(46)53)33-28(23-51)34(63-42(57)26-15-7-3-8-16-26)40(62-33)50-21-20-32(52)49-45(50)59/h2-10,13-18,20-24,28-30,33-36,40,44H,11-12,19H2,1H3,(H2,46,53)(H,47,54)(H,48,55)(H,49,52,59)/t24-,28-,29+,30+,33+,34-,35+,36-,40-,44-/m1/s1
• InChIKey: CAVMZHPGRNYJJJ-VZDZXQIYSA-N
• XLogP: 1.21
• TPSA: 279.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.86
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3R,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-formyloxolan-2-yl]-2-oxoethoxy]-3-benzoyloxy-6-[[(3S,7R)-7-methyl-2-oxoazepan-3-yl]carbamoyl]-3,4-dihydro-2H-pyran-4-yl] benzoate?

The IUPAC name of [(2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3R,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-formyloxolan-2-yl]-2-oxoethoxy]-3-benzoyloxy-6-[[(3S,7R)-7-methyl-2-oxoazepan-3-yl]carbamoyl]-3,4-dihydro-2H-pyran-4-yl] benzoate (CID 59916401) is [(2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3R,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-formyloxolan-2-yl]-2-oxoethoxy]-3-benzoyloxy-6-[[(3S,7R)-7-methyl-2-oxoazepan-3-yl]carbamoyl]-3,4-dihydro-2H-pyran-4-yl] benzoate.

What is the SMILES notation for [(2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3R,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-formyloxolan-2-yl]-2-oxoethoxy]-3-benzoyloxy-6-[[(3S,7R)-7-methyl-2-oxoazepan-3-yl]carbamoyl]-3,4-dihydro-2H-pyran-4-yl] benzoate?

The canonical SMILES for [(2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3R,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-formyloxolan-2-yl]-2-oxoethoxy]-3-benzoyloxy-6-[[(3S,7R)-7-methyl-2-oxoazepan-3-yl]carbamoyl]-3,4-dihydro-2H-pyran-4-yl] benzoate is C[C@@H]1CCC[C@H](NC(=O)C2=C[C@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H](O[C@@H](C(N)=O)[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](OC(=O)c4ccccc4)[C@@H]3C=O)O2)C(=O)N1.

What is the InChIKey of [(2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3R,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-formyloxolan-2-yl]-2-oxoethoxy]-3-benzoyloxy-6-[[(3S,7R)-7-methyl-2-oxoazepan-3-yl]carbamoyl]-3,4-dihydro-2H-pyran-4-yl] benzoate?

The InChIKey is CAVMZHPGRNYJJJ-VZDZXQIYSA-N. The full InChI is InChI=1S/C45H43N5O15/c1-24-12-11-19-29(38(54)47-24)48-39(55)31-22-30(60-41(56)25-13-5-2-6-14-25)35(64-43(58)27-17-9-4-10-18-27)44(61-31)65-36(37(46)53)33-28(23-51)34(63-42(57)26-15-7-3-8-16-26)40(62-33)50-21-20-32(52)49-45(50)59/h2-10,13-18,20-24,28-30,33-36,40,44H,11-12,19H2,1H3,(H2,46,53)(H,47,54)(H,48,55)(H,49,52,59)/t24-,28-,29+,30+,33+,34-,35+,36-,40-,44-/m1/s1.

What are the key properties of [(2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3R,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-formyloxolan-2-yl]-2-oxoethoxy]-3-benzoyloxy-6-[[(3S,7R)-7-methyl-2-oxoazepan-3-yl]carbamoyl]-3,4-dihydro-2H-pyran-4-yl] benzoate?

[(2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3R,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-formyloxolan-2-yl]-2-oxoethoxy]-3-benzoyloxy-6-[[(3S,7R)-7-methyl-2-oxoazepan-3-yl]carbamoyl]-3,4-dihydro-2H-pyran-4-yl] benzoate has a molecular weight of 893.86 g/mol, XLogP of 1.21, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3R,4R,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-formyloxolan-2-yl]-2-oxoethoxy]-3-benzoyloxy-6-[[(3S,7R)-7-methyl-2-oxoazepan-3-yl]carbamoyl]-3,4-dihydro-2H-pyran-4-yl] benzoate is sourced from PubChem (CID 59916401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).