4-[2-amino-1-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-2,2-dimethyl-N-(2-oxoazepan-3-yl)-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxamide

C26H35N5O12 — CID 22890377

IUPAC4-[2-amino-1-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-2,2-dimethyl-N-(2-oxoazepan-3-yl)-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxamide
SMILESCOC1C(O)C(n2ccc(=O)[nH]c2=O)OC1C(OC1OC(C(=O)NC2CCCCNC2=O)=CC2OC(C)(C)OC21)C(N)=O
InChIInChI=1S/C26H35N5O12/c1-26(2)42-12-10-13(22(36)29-11-6-4-5-8-28-21(11)35)39-24(16(12)43-26)41-19(20(27)34)18-17(38-3)15(33)23(40-18)31-9-7-14(32)30-25(31)37/h7,9-12,15-19,23-24,33H,4-6,8H2,1-3H3,(H2,27,34)(H,28,35)(H,29,36)(H,30,32,37)
InChIKeyYYONVRXQTULQER-UHFFFAOYSA-N
MW609.59 g/mol
LogP-2.77
Rot. Bonds8

About 4-[2-amino-1-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-2,2-dimethyl-N-(2-oxoazepan-3-yl)-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxamide

4-[2-amino-1-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-2,2-dimethyl-N-(2-oxoazepan-3-yl)-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxamide (PubChem CID 22890377) has the molecular formula C26H35N5O12 and a molecular weight of 609.59 g/mol. Its IUPAC name is 4-[2-amino-1-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-2,2-dimethyl-N-(2-oxoazepan-3-yl)-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxamide.

Molecular Properties

Compound Name4-[2-amino-1-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-2,2-dimethyl-N-(2-oxoazepan-3-yl)-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxamide
PubChem CID22890377
Molecular FormulaC26H35N5O12
Molecular Weight609.59 g/mol
Exact Mass609.23
IUPAC Name4-[2-amino-1-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-2,2-dimethyl-N-(2-oxoazepan-3-yl)-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxamide
SMILESCOC1C(O)C(n2ccc(=O)[nH]c2=O)OC1C(OC1OC(C(=O)NC2CCCCNC2=O)=CC2OC(C)(C)OC21)C(N)=O
InChIInChI=1S/C26H35N5O12/c1-26(2)42-12-10-13(22(36)29-11-6-4-5-8-28-21(11)35)39-24(16(12)43-26)41-19(20(27)34)18-17(38-3)15(33)23(40-18)31-9-7-14(32)30-25(31)37/h7,9-12,15-19,23-24,33H,4-6,8H2,1-3H3,(H2,27,34)(H,28,35)(H,29,36)(H,30,32,37)
InChIKeyYYONVRXQTULQER-UHFFFAOYSA-N
XLogP-2.77
TPSA231.76 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.59
LogP ≤ 5-2.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze 4-[2-amino-1-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-2,2-dimethyl-N-(2-oxoazepan-3-yl)-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxamide with MolForge

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Related Compounds

(3aS,4S,7aS)-4-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-2,2-dimethyl-N-[(3S)-2-oxoazepan-3-yl]-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxamide
CID 10210996
4-[2-amino-1-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-2,2-dimethyl-N-(7-methyl-2-oxoazepan-3-yl)-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxamide
CID 22890378
(2S,3S,4S)-2-[(1R)-2-amino-1-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-[(3S)-2-oxoazepan-3-yl]-3,4-dihydro-2H-pyran-6-carboxamide
CID 162961135
2-[2-amino-1-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-(3-oxo-1,2-oxazolidin-4-yl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 123387125
(3aS,4S,7aS)-4-[(1R)-2-amino-1-[(2S,3S,4R,5R)-4-hydroxy-3-methoxy-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;(2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3R,4R,5R)-4-decoxy-5-(2,4-dioxopyrimidin-1-yl)-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-[(3S,7R)-7-methyl-2-oxoazepan-3-yl]-3,4-dihydro-2H-pyran-6-carboxamide
CID 161029626
2-[2-amino-1-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dimethoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-(1-hydroxy-2-oxoazepan-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 123352312
cyclohexyl (2S,3S,4S)-2-[(1R)-2-amino-1-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate
CID 71211515
(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
(2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-N-(4-ethylphenyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide
CID 513562
2-[1-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-(methylamino)-2-oxoethoxy]-3,4-dihydroxy-N-(7-methyl-2-oxoazepan-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 22890385
[(2R,3R,4R,5S)-5-[(1R)-2-amino-1-[[(2S,3S,4S)-3,4-dihydroxy-6-[[(3S)-2-oxoazepan-3-yl]carbamoyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-(hydroxymethyl)oxolan-3-yl] hexadecanoate
CID 71210464
(2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-N-(3-fluoro-4-methylphenyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide
CID 58777280

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-1-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-2,2-dimethyl-N-(2-oxoazepan-3-yl)-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxamide?
The IUPAC name of 4-[2-amino-1-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-2,2-dimethyl-N-(2-oxoazepan-3-yl)-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxamide (CID 22890377) is 4-[2-amino-1-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-2,2-dimethyl-N-(2-oxoazepan-3-yl)-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxamide.
What is the SMILES notation for 4-[2-amino-1-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-2,2-dimethyl-N-(2-oxoazepan-3-yl)-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxamide?
The canonical SMILES for 4-[2-amino-1-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-2,2-dimethyl-N-(2-oxoazepan-3-yl)-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxamide is COC1C(O)C(n2ccc(=O)[nH]c2=O)OC1C(OC1OC(C(=O)NC2CCCCNC2=O)=CC2OC(C)(C)OC21)C(N)=O.
What is the InChIKey of 4-[2-amino-1-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-2,2-dimethyl-N-(2-oxoazepan-3-yl)-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxamide?
The InChIKey is YYONVRXQTULQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O12/c1-26(2)42-12-10-13(22(36)29-11-6-4-5-8-28-21(11)35)39-24(16(12)43-26)41-19(20(27)34)18-17(38-3)15(33)23(40-18)31-9-7-14(32)30-25(31)37/h7,9-12,15-19,23-24,33H,4-6,8H2,1-3H3,(H2,27,34)(H,28,35)(H,29,36)(H,30,32,37).
What are the key properties of 4-[2-amino-1-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-2,2-dimethyl-N-(2-oxoazepan-3-yl)-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxamide?
4-[2-amino-1-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-2,2-dimethyl-N-(2-oxoazepan-3-yl)-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxamide has a molecular weight of 609.59 g/mol, XLogP of -2.77, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-1-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-2,2-dimethyl-N-(2-oxoazepan-3-yl)-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxamide is sourced from PubChem (CID 22890377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).