[(2R,3R,4R,5S)-5-[(1R)-2-amino-1-[[(2S,3S,4S)-3,4-dihydroxy-6-[[(3S,7S)-7-methyl-2-oxoazepan-3-yl]carbamoyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] pentanoate

C29H41N5O13 — CID 5496259

About [(2R,3R,4R,5S)-5-[(1R)-2-amino-1-[[(2S,3S,4S)-3,4-dihydroxy-6-[[(3S,7S)-7-methyl-2-oxoazepan-3-yl]carbamoyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] pentanoate

[(2R,3R,4R,5S)-5-[(1R)-2-amino-1-[[(2S,3S,4S)-3,4-dihydroxy-6-[[(3S,7S)-7-methyl-2-oxoazepan-3-yl]carbamoyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] pentanoate (PubChem CID 5496259) has the molecular formula C29H41N5O13 and a molecular weight of 667.67 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-5-[(1R)-2-amino-1-[[(2S,3S,4S)-3,4-dihydroxy-6-[[(3S,7S)-7-methyl-2-oxoazepan-3-yl]carbamoyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] pentanoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S)-5-[(1R)-2-amino-1-[[(2S,3S,4S)-3,4-dihydroxy-6-[[(3S,7S)-7-methyl-2-oxoazepan-3-yl]carbamoyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] pentanoate
• PubChem CID: 5496259
• Molecular Formula: C29H41N5O13
• Molecular Weight: 667.67 g/mol
• Exact Mass: 667.27
• IUPAC Name: [(2R,3R,4R,5S)-5-[(1R)-2-amino-1-[[(2S,3S,4S)-3,4-dihydroxy-6-[[(3S,7S)-7-methyl-2-oxoazepan-3-yl]carbamoyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] pentanoate
• SMILES: CCCCC(=O)O[C@@H]1[C@H](OC)[C@@H]([C@@H](O[C@H]2OC(C(=O)N[C@H]3CCC[C@H](C)NC3=O)=C[C@H](O)[C@@H]2O)C(N)=O)O[C@H]1n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C29H41N5O13/c1-4-5-9-18(37)45-23-20(43-3)21(46-27(23)34-11-10-17(36)33-29(34)42)22(24(30)39)47-28-19(38)15(35)12-16(44-28)26(41)32-14-8-6-7-13(2)31-25(14)40/h10-15,19-23,27-28,35,38H,4-9H2,1-3H3,(H2,30,39)(H,31,40)(H,32,41)(H,33,36,42)/t13-,14-,15-,19-,20+,21-,22+,23+,27+,28+/m0/s1
• InChIKey: UXWULXJULDZVTP-LMIWJDJTSA-N
• XLogP: -2.44
• TPSA: 259.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	667.67
LogP ≤ 5	-2.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-5-[(1R)-2-amino-1-[[(2S,3S,4S)-3,4-dihydroxy-6-[[(3S,7S)-7-methyl-2-oxoazepan-3-yl]carbamoyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] pentanoate?

The IUPAC name of [(2R,3R,4R,5S)-5-[(1R)-2-amino-1-[[(2S,3S,4S)-3,4-dihydroxy-6-[[(3S,7S)-7-methyl-2-oxoazepan-3-yl]carbamoyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] pentanoate (CID 5496259) is [(2R,3R,4R,5S)-5-[(1R)-2-amino-1-[[(2S,3S,4S)-3,4-dihydroxy-6-[[(3S,7S)-7-methyl-2-oxoazepan-3-yl]carbamoyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] pentanoate.

What is the SMILES notation for [(2R,3R,4R,5S)-5-[(1R)-2-amino-1-[[(2S,3S,4S)-3,4-dihydroxy-6-[[(3S,7S)-7-methyl-2-oxoazepan-3-yl]carbamoyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] pentanoate?

The canonical SMILES for [(2R,3R,4R,5S)-5-[(1R)-2-amino-1-[[(2S,3S,4S)-3,4-dihydroxy-6-[[(3S,7S)-7-methyl-2-oxoazepan-3-yl]carbamoyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] pentanoate is CCCCC(=O)O[C@@H]1[C@H](OC)[C@@H]([C@@H](O[C@H]2OC(C(=O)N[C@H]3CCC[C@H](C)NC3=O)=C[C@H](O)[C@@H]2O)C(N)=O)O[C@H]1n1ccc(=O)[nH]c1=O.

What is the InChIKey of [(2R,3R,4R,5S)-5-[(1R)-2-amino-1-[[(2S,3S,4S)-3,4-dihydroxy-6-[[(3S,7S)-7-methyl-2-oxoazepan-3-yl]carbamoyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] pentanoate?

The InChIKey is UXWULXJULDZVTP-LMIWJDJTSA-N. The full InChI is InChI=1S/C29H41N5O13/c1-4-5-9-18(37)45-23-20(43-3)21(46-27(23)34-11-10-17(36)33-29(34)42)22(24(30)39)47-28-19(38)15(35)12-16(44-28)26(41)32-14-8-6-7-13(2)31-25(14)40/h10-15,19-23,27-28,35,38H,4-9H2,1-3H3,(H2,30,39)(H,31,40)(H,32,41)(H,33,36,42)/t13-,14-,15-,19-,20+,21-,22+,23+,27+,28+/m0/s1.

What are the key properties of [(2R,3R,4R,5S)-5-[(1R)-2-amino-1-[[(2S,3S,4S)-3,4-dihydroxy-6-[[(3S,7S)-7-methyl-2-oxoazepan-3-yl]carbamoyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] pentanoate?

[(2R,3R,4R,5S)-5-[(1R)-2-amino-1-[[(2S,3S,4S)-3,4-dihydroxy-6-[[(3S,7S)-7-methyl-2-oxoazepan-3-yl]carbamoyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] pentanoate has a molecular weight of 667.67 g/mol, XLogP of -2.44, 12 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S)-5-[(1R)-2-amino-1-[[(2S,3S,4S)-3,4-dihydroxy-6-[[(3S,7S)-7-methyl-2-oxoazepan-3-yl]carbamoyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] pentanoate is sourced from PubChem (CID 5496259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).