(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

C26H35N5O12 — CID 10210996

About (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

(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 (PubChem CID 10210996) has the molecular formula C26H35N5O12 and a molecular weight of 609.59 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 10210996
• Molecular Formula: C26H35N5O12
• Molecular Weight: 609.59 g/mol
• Exact Mass: 609.23
• IUPAC Name: (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
• SMILES: CO[C@H]1[C@@H](O)[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]2OC(C)(C)O[C@H]12)C(N)=O
• InChI: 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)/t11-,12-,15+,16-,17-,18-,19+,23+,24+/m0/s1
• InChIKey: YYONVRXQTULQER-CZJDVBJXSA-N
• XLogP: -2.77
• TPSA: 231.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.59
LogP ≤ 5	-2.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CO[C@H]1[C@@H](O)[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]2OC(C)(C)O[C@H]12)C(N)=O.

What is the InChIKey of (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?

The InChIKey is YYONVRXQTULQER-CZJDVBJXSA-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)/t11-,12-,15+,16-,17-,18-,19+,23+,24+/m0/s1.

What are the key properties of (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?

(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 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 (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 is sourced from PubChem (CID 10210996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).