(2S,3S,4S)-2-[(1S)-2-amino-1-[(2S,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-methoxyoxolan-2-yl]-2-oxoethoxy]-4-[tert-butyl(dimethyl)silyl]oxy-3-(4-methylphenoxy)carbothioyloxy-N-[(3S)-2-oxoazepan-3-yl]-3,4-dihydro-2H-pyran-6-carboxamide

C43H65N5O13SSi2 — CID 100999906

About (2S,3S,4S)-2-[(1S)-2-amino-1-[(2S,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-methoxyoxolan-2-yl]-2-oxoethoxy]-4-[tert-butyl(dimethyl)silyl]oxy-3-(4-methylphenoxy)carbothioyloxy-N-[(3S)-2-oxoazepan-3-yl]-3,4-dihydro-2H-pyran-6-carboxamide

(2S,3S,4S)-2-[(1S)-2-amino-1-[(2S,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-methoxyoxolan-2-yl]-2-oxoethoxy]-4-[tert-butyl(dimethyl)silyl]oxy-3-(4-methylphenoxy)carbothioyloxy-N-[(3S)-2-oxoazepan-3-yl]-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 100999906) has the molecular formula C43H65N5O13SSi2 and a molecular weight of 948.25 g/mol. Its IUPAC name is (2S,3S,4S)-2-[(1S)-2-amino-1-[(2S,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-methoxyoxolan-2-yl]-2-oxoethoxy]-4-[tert-butyl(dimethyl)silyl]oxy-3-(4-methylphenoxy)carbothioyloxy-N-[(3S)-2-oxoazepan-3-yl]-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

• Compound Name: (2S,3S,4S)-2-[(1S)-2-amino-1-[(2S,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-methoxyoxolan-2-yl]-2-oxoethoxy]-4-[tert-butyl(dimethyl)silyl]oxy-3-(4-methylphenoxy)carbothioyloxy-N-[(3S)-2-oxoazepan-3-yl]-3,4-dihydro-2H-pyran-6-carboxamide
• PubChem CID: 100999906
• Molecular Formula: C43H65N5O13SSi2
• Molecular Weight: 948.25 g/mol
• Exact Mass: 947.38
• IUPAC Name: (2S,3S,4S)-2-[(1S)-2-amino-1-[(2S,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-methoxyoxolan-2-yl]-2-oxoethoxy]-4-[tert-butyl(dimethyl)silyl]oxy-3-(4-methylphenoxy)carbothioyloxy-N-[(3S)-2-oxoazepan-3-yl]-3,4-dihydro-2H-pyran-6-carboxamide
• SMILES: CO[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@H](O[C@H]1OC(C(=O)N[C@H]2CCCCNC2=O)=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(=S)Oc1ccc(C)cc1)C(N)=O
• InChI: InChI=1S/C43H65N5O13SSi2/c1-24-16-18-25(19-17-24)55-41(62)59-30-27(60-63(9,10)42(2,3)4)23-28(37(52)46-26-15-13-14-21-45-36(26)51)56-39(30)58-33(35(44)50)32-31(54-8)34(61-64(11,12)43(5,6)7)38(57-32)48-22-20-29(49)47-40(48)53/h16-20,22-23,26-27,30-34,38-39H,13-15,21H2,1-12H3,(H2,44,50)(H,45,51)(H,46,52)(H,47,49,53)/t26-,27-,30-,31+,32-,33-,34+,38+,39+/m0/s1
• InChIKey: AOYUSBCBYQTLAS-VPPSJGJTSA-N
• XLogP: 4.18
• TPSA: 229.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	948.25
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-2-[(1S)-2-amino-1-[(2S,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-methoxyoxolan-2-yl]-2-oxoethoxy]-4-[tert-butyl(dimethyl)silyl]oxy-3-(4-methylphenoxy)carbothioyloxy-N-[(3S)-2-oxoazepan-3-yl]-3,4-dihydro-2H-pyran-6-carboxamide?

The IUPAC name of (2S,3S,4S)-2-[(1S)-2-amino-1-[(2S,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-methoxyoxolan-2-yl]-2-oxoethoxy]-4-[tert-butyl(dimethyl)silyl]oxy-3-(4-methylphenoxy)carbothioyloxy-N-[(3S)-2-oxoazepan-3-yl]-3,4-dihydro-2H-pyran-6-carboxamide (CID 100999906) is (2S,3S,4S)-2-[(1S)-2-amino-1-[(2S,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-methoxyoxolan-2-yl]-2-oxoethoxy]-4-[tert-butyl(dimethyl)silyl]oxy-3-(4-methylphenoxy)carbothioyloxy-N-[(3S)-2-oxoazepan-3-yl]-3,4-dihydro-2H-pyran-6-carboxamide.

What is the SMILES notation for (2S,3S,4S)-2-[(1S)-2-amino-1-[(2S,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-methoxyoxolan-2-yl]-2-oxoethoxy]-4-[tert-butyl(dimethyl)silyl]oxy-3-(4-methylphenoxy)carbothioyloxy-N-[(3S)-2-oxoazepan-3-yl]-3,4-dihydro-2H-pyran-6-carboxamide?

The canonical SMILES for (2S,3S,4S)-2-[(1S)-2-amino-1-[(2S,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-methoxyoxolan-2-yl]-2-oxoethoxy]-4-[tert-butyl(dimethyl)silyl]oxy-3-(4-methylphenoxy)carbothioyloxy-N-[(3S)-2-oxoazepan-3-yl]-3,4-dihydro-2H-pyran-6-carboxamide is CO[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@H](O[C@H]1OC(C(=O)N[C@H]2CCCCNC2=O)=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(=S)Oc1ccc(C)cc1)C(N)=O.

What is the InChIKey of (2S,3S,4S)-2-[(1S)-2-amino-1-[(2S,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-methoxyoxolan-2-yl]-2-oxoethoxy]-4-[tert-butyl(dimethyl)silyl]oxy-3-(4-methylphenoxy)carbothioyloxy-N-[(3S)-2-oxoazepan-3-yl]-3,4-dihydro-2H-pyran-6-carboxamide?

The InChIKey is AOYUSBCBYQTLAS-VPPSJGJTSA-N. The full InChI is InChI=1S/C43H65N5O13SSi2/c1-24-16-18-25(19-17-24)55-41(62)59-30-27(60-63(9,10)42(2,3)4)23-28(37(52)46-26-15-13-14-21-45-36(26)51)56-39(30)58-33(35(44)50)32-31(54-8)34(61-64(11,12)43(5,6)7)38(57-32)48-22-20-29(49)47-40(48)53/h16-20,22-23,26-27,30-34,38-39H,13-15,21H2,1-12H3,(H2,44,50)(H,45,51)(H,46,52)(H,47,49,53)/t26-,27-,30-,31+,32-,33-,34+,38+,39+/m0/s1.

What are the key properties of (2S,3S,4S)-2-[(1S)-2-amino-1-[(2S,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-methoxyoxolan-2-yl]-2-oxoethoxy]-4-[tert-butyl(dimethyl)silyl]oxy-3-(4-methylphenoxy)carbothioyloxy-N-[(3S)-2-oxoazepan-3-yl]-3,4-dihydro-2H-pyran-6-carboxamide?

(2S,3S,4S)-2-[(1S)-2-amino-1-[(2S,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-methoxyoxolan-2-yl]-2-oxoethoxy]-4-[tert-butyl(dimethyl)silyl]oxy-3-(4-methylphenoxy)carbothioyloxy-N-[(3S)-2-oxoazepan-3-yl]-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 948.25 g/mol, XLogP of 4.18, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S)-2-[(1S)-2-amino-1-[(2S,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-methoxyoxolan-2-yl]-2-oxoethoxy]-4-[tert-butyl(dimethyl)silyl]oxy-3-(4-methylphenoxy)carbothioyloxy-N-[(3S)-2-oxoazepan-3-yl]-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 100999906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).