(3aS,4S,7aS)-4-[(1R)-2-amino-1-[(2S,3R,4R,5R)-4-decoxy-3-formyl-5-[3-[(4-methoxyphenyl)methoxymethyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-2-oxoethoxy]-2,2-dimethyl-N-[(3S,7R)-7-methyl-2-oxoazepan-3-yl]-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxamide

C46H65N5O14 — CID 59916403

IUPAC(3aS,4S,7aS)-4-[(1R)-2-amino-1-[(2S,3R,4R,5R)-4-decoxy-3-formyl-5-[3-[(4-methoxyphenyl)methoxymethyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-2-oxoethoxy]-2,2-dimethyl-N-[(3S,7R)-7-methyl-2-oxoazepan-3-yl]-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxamide
SMILESCCCCCCCCCCO[C@@H]1[C@H](C=O)[C@@H]([C@@H](O[C@H]2OC(C(=O)N[C@H]3CCC[C@@H](C)NC3=O)=C[C@@H]3OC(C)(C)O[C@H]23)C(N)=O)O[C@H]1n1ccc(=O)n(COCc2ccc(OC)cc2)c1=O
InChIInChI=1S/C46H65N5O14/c1-6-7-8-9-10-11-12-13-23-60-37-31(25-52)36(62-43(37)50-22-21-35(53)51(45(50)57)27-59-26-29-17-19-30(58-5)20-18-29)39(40(47)54)63-44-38-33(64-46(3,4)65-38)24-34(61-44)42(56)49-32-16-14-15-28(2)48-41(32)55/h17-22,24-25,28,31-33,36-39,43-44H,6-16,23,26-27H2,1-5H3,(H2,47,54)(H,48,55)(H,49,56)/t28-,31-,32+,33+,36+,37-,38+,39-,43-,44-/m1/s1
InChIKeyBJQMVPCWAGAXGK-JQMIDQQMSA-N
MW912.05 g/mol
LogP3.24
Rot. Bonds23

About (3aS,4S,7aS)-4-[(1R)-2-amino-1-[(2S,3R,4R,5R)-4-decoxy-3-formyl-5-[3-[(4-methoxyphenyl)methoxymethyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-2-oxoethoxy]-2,2-dimethyl-N-[(3S,7R)-7-methyl-2-oxoazepan-3-yl]-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)-4-decoxy-3-formyl-5-[3-[(4-methoxyphenyl)methoxymethyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-2-oxoethoxy]-2,2-dimethyl-N-[(3S,7R)-7-methyl-2-oxoazepan-3-yl]-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxamide (PubChem CID 59916403) has the molecular formula C46H65N5O14 and a molecular weight of 912.05 g/mol. Its IUPAC name is (3aS,4S,7aS)-4-[(1R)-2-amino-1-[(2S,3R,4R,5R)-4-decoxy-3-formyl-5-[3-[(4-methoxyphenyl)methoxymethyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-2-oxoethoxy]-2,2-dimethyl-N-[(3S,7R)-7-methyl-2-oxoazepan-3-yl]-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)-4-decoxy-3-formyl-5-[3-[(4-methoxyphenyl)methoxymethyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-2-oxoethoxy]-2,2-dimethyl-N-[(3S,7R)-7-methyl-2-oxoazepan-3-yl]-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxamide
PubChem CID59916403
Molecular FormulaC46H65N5O14
Molecular Weight912.05 g/mol
Exact Mass911.45
IUPAC Name(3aS,4S,7aS)-4-[(1R)-2-amino-1-[(2S,3R,4R,5R)-4-decoxy-3-formyl-5-[3-[(4-methoxyphenyl)methoxymethyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-2-oxoethoxy]-2,2-dimethyl-N-[(3S,7R)-7-methyl-2-oxoazepan-3-yl]-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxamide
SMILESCCCCCCCCCCO[C@@H]1[C@H](C=O)[C@@H]([C@@H](O[C@H]2OC(C(=O)N[C@H]3CCC[C@@H](C)NC3=O)=C[C@@H]3OC(C)(C)O[C@H]23)C(N)=O)O[C@H]1n1ccc(=O)n(COCc2ccc(OC)cc2)c1=O
InChIInChI=1S/C46H65N5O14/c1-6-7-8-9-10-11-12-13-23-60-37-31(25-52)36(62-43(37)50-22-21-35(53)51(45(50)57)27-59-26-29-17-19-30(58-5)20-18-29)39(40(47)54)63-44-38-33(64-46(3,4)65-38)24-34(61-44)42(56)49-32-16-14-15-28(2)48-41(32)55/h17-22,24-25,28,31-33,36-39,43-44H,6-16,23,26-27H2,1-5H3,(H2,47,54)(H,48,55)(H,49,56)/t28-,31-,32+,33+,36+,37-,38+,39-,43-,44-/m1/s1
InChIKeyBJQMVPCWAGAXGK-JQMIDQQMSA-N
XLogP3.24
TPSA236.20 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds23
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500912.05
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (3aS,4S,7aS)-4-[(1R)-2-amino-1-[(2S,3R,4R,5R)-4-decoxy-3-formyl-5-[3-[(4-methoxyphenyl)methoxymethyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-2-oxoethoxy]-2,2-dimethyl-N-[(3S,7R)-7-methyl-2-oxoazepan-3-yl]-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)-4-decoxy-3-formyl-5-[3-[(4-methoxyphenyl)methoxymethyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-2-oxoethoxy]-2,2-dimethyl-N-[(3S,7R)-7-methyl-2-oxoazepan-3-yl]-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)-4-decoxy-3-formyl-5-[3-[(4-methoxyphenyl)methoxymethyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-2-oxoethoxy]-2,2-dimethyl-N-[(3S,7R)-7-methyl-2-oxoazepan-3-yl]-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxamide (CID 59916403) is (3aS,4S,7aS)-4-[(1R)-2-amino-1-[(2S,3R,4R,5R)-4-decoxy-3-formyl-5-[3-[(4-methoxyphenyl)methoxymethyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-2-oxoethoxy]-2,2-dimethyl-N-[(3S,7R)-7-methyl-2-oxoazepan-3-yl]-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)-4-decoxy-3-formyl-5-[3-[(4-methoxyphenyl)methoxymethyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-2-oxoethoxy]-2,2-dimethyl-N-[(3S,7R)-7-methyl-2-oxoazepan-3-yl]-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)-4-decoxy-3-formyl-5-[3-[(4-methoxyphenyl)methoxymethyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-2-oxoethoxy]-2,2-dimethyl-N-[(3S,7R)-7-methyl-2-oxoazepan-3-yl]-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxamide is CCCCCCCCCCO[C@@H]1[C@H](C=O)[C@@H]([C@@H](O[C@H]2OC(C(=O)N[C@H]3CCC[C@@H](C)NC3=O)=C[C@@H]3OC(C)(C)O[C@H]23)C(N)=O)O[C@H]1n1ccc(=O)n(COCc2ccc(OC)cc2)c1=O.
What is the InChIKey of (3aS,4S,7aS)-4-[(1R)-2-amino-1-[(2S,3R,4R,5R)-4-decoxy-3-formyl-5-[3-[(4-methoxyphenyl)methoxymethyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-2-oxoethoxy]-2,2-dimethyl-N-[(3S,7R)-7-methyl-2-oxoazepan-3-yl]-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxamide?
The InChIKey is BJQMVPCWAGAXGK-JQMIDQQMSA-N. The full InChI is InChI=1S/C46H65N5O14/c1-6-7-8-9-10-11-12-13-23-60-37-31(25-52)36(62-43(37)50-22-21-35(53)51(45(50)57)27-59-26-29-17-19-30(58-5)20-18-29)39(40(47)54)63-44-38-33(64-46(3,4)65-38)24-34(61-44)42(56)49-32-16-14-15-28(2)48-41(32)55/h17-22,24-25,28,31-33,36-39,43-44H,6-16,23,26-27H2,1-5H3,(H2,47,54)(H,48,55)(H,49,56)/t28-,31-,32+,33+,36+,37-,38+,39-,43-,44-/m1/s1.
What are the key properties of (3aS,4S,7aS)-4-[(1R)-2-amino-1-[(2S,3R,4R,5R)-4-decoxy-3-formyl-5-[3-[(4-methoxyphenyl)methoxymethyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-2-oxoethoxy]-2,2-dimethyl-N-[(3S,7R)-7-methyl-2-oxoazepan-3-yl]-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)-4-decoxy-3-formyl-5-[3-[(4-methoxyphenyl)methoxymethyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-2-oxoethoxy]-2,2-dimethyl-N-[(3S,7R)-7-methyl-2-oxoazepan-3-yl]-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxamide has a molecular weight of 912.05 g/mol, XLogP of 3.24, 23 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7aS)-4-[(1R)-2-amino-1-[(2S,3R,4R,5R)-4-decoxy-3-formyl-5-[3-[(4-methoxyphenyl)methoxymethyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-2-oxoethoxy]-2,2-dimethyl-N-[(3S,7R)-7-methyl-2-oxoazepan-3-yl]-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxamide is sourced from PubChem (CID 59916403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).