(3aS,4S,7aS)-4-[(1R)-2-amino-1-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-methoxy-4-phenoxycarbothioyloxyoxolan-2-yl]-2-oxoethoxy]-2,2-dimethyl-N-(4-pentylphenyl)-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxamide

C38H44N4O12S — CID 58777319

IUPAC(3aS,4S,7aS)-4-[(1R)-2-amino-1-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-methoxy-4-phenoxycarbothioyloxyoxolan-2-yl]-2-oxoethoxy]-2,2-dimethyl-N-(4-pentylphenyl)-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxamide
SMILESCCCCCc1ccc(NC(=O)C2=C[C@@H]3OC(C)(C)O[C@@H]3[C@@H](O[C@@H](C(N)=O)[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](OC(=S)Oc4ccccc4)[C@@H]3OC)O2)cc1
InChIInChI=1S/C38H44N4O12S/c1-5-6-8-11-21-14-16-22(17-15-21)40-33(45)25-20-24-27(54-38(2,3)53-24)35(49-25)51-30(32(39)44)29-28(47-4)31(52-37(55)48-23-12-9-7-10-13-23)34(50-29)42-19-18-26(43)41-36(42)46/h7,9-10,12-20,24,27-31,34-35H,5-6,8,11H2,1-4H3,(H2,39,44)(H,40,45)(H,41,43,46)/t24-,27-,28+,29-,30+,31+,34+,35+/m0/s1
InChIKeyJDZCBAGRYHPQRV-GGHRAOLWSA-N
MW780.85 g/mol
LogP3.20
Rot. Bonds14

About (3aS,4S,7aS)-4-[(1R)-2-amino-1-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-methoxy-4-phenoxycarbothioyloxyoxolan-2-yl]-2-oxoethoxy]-2,2-dimethyl-N-(4-pentylphenyl)-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxamide

(3aS,4S,7aS)-4-[(1R)-2-amino-1-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-methoxy-4-phenoxycarbothioyloxyoxolan-2-yl]-2-oxoethoxy]-2,2-dimethyl-N-(4-pentylphenyl)-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxamide (PubChem CID 58777319) has the molecular formula C38H44N4O12S and a molecular weight of 780.85 g/mol. Its IUPAC name is (3aS,4S,7aS)-4-[(1R)-2-amino-1-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-methoxy-4-phenoxycarbothioyloxyoxolan-2-yl]-2-oxoethoxy]-2,2-dimethyl-N-(4-pentylphenyl)-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxamide.

Molecular Properties

Compound Name(3aS,4S,7aS)-4-[(1R)-2-amino-1-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-methoxy-4-phenoxycarbothioyloxyoxolan-2-yl]-2-oxoethoxy]-2,2-dimethyl-N-(4-pentylphenyl)-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxamide
PubChem CID58777319
Molecular FormulaC38H44N4O12S
Molecular Weight780.85 g/mol
Exact Mass780.27
IUPAC Name(3aS,4S,7aS)-4-[(1R)-2-amino-1-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-methoxy-4-phenoxycarbothioyloxyoxolan-2-yl]-2-oxoethoxy]-2,2-dimethyl-N-(4-pentylphenyl)-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxamide
SMILESCCCCCc1ccc(NC(=O)C2=C[C@@H]3OC(C)(C)O[C@@H]3[C@@H](O[C@@H](C(N)=O)[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](OC(=S)Oc4ccccc4)[C@@H]3OC)O2)cc1
InChIInChI=1S/C38H44N4O12S/c1-5-6-8-11-21-14-16-22(17-15-21)40-33(45)25-20-24-27(54-38(2,3)53-24)35(49-25)51-30(32(39)44)29-28(47-4)31(52-37(55)48-23-12-9-7-10-13-23)34(50-29)42-19-18-26(43)41-36(42)46/h7,9-10,12-20,24,27-31,34-35H,5-6,8,11H2,1-4H3,(H2,39,44)(H,40,45)(H,41,43,46)/t24-,27-,28+,29-,30+,31+,34+,35+/m0/s1
InChIKeyJDZCBAGRYHPQRV-GGHRAOLWSA-N
XLogP3.20
TPSA200.89 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.85
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (3aS,4S,7aS)-4-[(1R)-2-amino-1-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-methoxy-4-phenoxycarbothioyloxyoxolan-2-yl]-2-oxoethoxy]-2,2-dimethyl-N-(4-pentylphenyl)-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7aS)-4-[(1R)-2-amino-1-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-methoxy-4-phenoxycarbothioyloxyoxolan-2-yl]-2-oxoethoxy]-2,2-dimethyl-N-(4-pentylphenyl)-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxamide?
The IUPAC name of (3aS,4S,7aS)-4-[(1R)-2-amino-1-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-methoxy-4-phenoxycarbothioyloxyoxolan-2-yl]-2-oxoethoxy]-2,2-dimethyl-N-(4-pentylphenyl)-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxamide (CID 58777319) is (3aS,4S,7aS)-4-[(1R)-2-amino-1-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-methoxy-4-phenoxycarbothioyloxyoxolan-2-yl]-2-oxoethoxy]-2,2-dimethyl-N-(4-pentylphenyl)-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxamide.
What is the SMILES notation for (3aS,4S,7aS)-4-[(1R)-2-amino-1-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-methoxy-4-phenoxycarbothioyloxyoxolan-2-yl]-2-oxoethoxy]-2,2-dimethyl-N-(4-pentylphenyl)-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxamide?
The canonical SMILES for (3aS,4S,7aS)-4-[(1R)-2-amino-1-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-methoxy-4-phenoxycarbothioyloxyoxolan-2-yl]-2-oxoethoxy]-2,2-dimethyl-N-(4-pentylphenyl)-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxamide is CCCCCc1ccc(NC(=O)C2=C[C@@H]3OC(C)(C)O[C@@H]3[C@@H](O[C@@H](C(N)=O)[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](OC(=S)Oc4ccccc4)[C@@H]3OC)O2)cc1.
What is the InChIKey of (3aS,4S,7aS)-4-[(1R)-2-amino-1-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-methoxy-4-phenoxycarbothioyloxyoxolan-2-yl]-2-oxoethoxy]-2,2-dimethyl-N-(4-pentylphenyl)-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxamide?
The InChIKey is JDZCBAGRYHPQRV-GGHRAOLWSA-N. The full InChI is InChI=1S/C38H44N4O12S/c1-5-6-8-11-21-14-16-22(17-15-21)40-33(45)25-20-24-27(54-38(2,3)53-24)35(49-25)51-30(32(39)44)29-28(47-4)31(52-37(55)48-23-12-9-7-10-13-23)34(50-29)42-19-18-26(43)41-36(42)46/h7,9-10,12-20,24,27-31,34-35H,5-6,8,11H2,1-4H3,(H2,39,44)(H,40,45)(H,41,43,46)/t24-,27-,28+,29-,30+,31+,34+,35+/m0/s1.
What are the key properties of (3aS,4S,7aS)-4-[(1R)-2-amino-1-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-methoxy-4-phenoxycarbothioyloxyoxolan-2-yl]-2-oxoethoxy]-2,2-dimethyl-N-(4-pentylphenyl)-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxamide?
(3aS,4S,7aS)-4-[(1R)-2-amino-1-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-methoxy-4-phenoxycarbothioyloxyoxolan-2-yl]-2-oxoethoxy]-2,2-dimethyl-N-(4-pentylphenyl)-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxamide has a molecular weight of 780.85 g/mol, XLogP of 3.20, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7aS)-4-[(1R)-2-amino-1-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-methoxy-4-phenoxycarbothioyloxyoxolan-2-yl]-2-oxoethoxy]-2,2-dimethyl-N-(4-pentylphenyl)-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxamide is sourced from PubChem (CID 58777319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).