[2-[[(3S,7R,8R,9S)-8-cyclopentyl-9-methyl-7-(3-methylbutyl)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate;N-[(3S,7R,8R,9S)-8-cyclopentyl-9-methyl-7-(3-methylbutyl)-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide

C54H82N4O13 — CID 158373141

About [2-[[(3S,7R,8R,9S)-8-cyclopentyl-9-methyl-7-(3-methylbutyl)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate;N-[(3S,7R,8R,9S)-8-cyclopentyl-9-methyl-7-(3-methylbutyl)-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide

[2-[[(3S,7R,8R,9S)-8-cyclopentyl-9-methyl-7-(3-methylbutyl)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate;N-[(3S,7R,8R,9S)-8-cyclopentyl-9-methyl-7-(3-methylbutyl)-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide (PubChem CID 158373141) has the molecular formula C54H82N4O13 and a molecular weight of 995.26 g/mol. Its IUPAC name is [2-[[(3S,7R,8R,9S)-8-cyclopentyl-9-methyl-7-(3-methylbutyl)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate;N-[(3S,7R,8R,9S)-8-cyclopentyl-9-methyl-7-(3-methylbutyl)-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide.

Molecular Properties

• Compound Name: [2-[[(3S,7R,8R,9S)-8-cyclopentyl-9-methyl-7-(3-methylbutyl)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate;N-[(3S,7R,8R,9S)-8-cyclopentyl-9-methyl-7-(3-methylbutyl)-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
• PubChem CID: 158373141
• Molecular Formula: C54H82N4O13
• Molecular Weight: 995.26 g/mol
• Exact Mass: 994.59
• IUPAC Name: [2-[[(3S,7R,8R,9S)-8-cyclopentyl-9-methyl-7-(3-methylbutyl)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate;N-[(3S,7R,8R,9S)-8-cyclopentyl-9-methyl-7-(3-methylbutyl)-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
• SMILES: COc1ccnc(C(=O)N[C@H]2COC[C@H](CCC(C)C)[C@@H](C3CCCC3)[C@H](C)OC2=O)c1O.COc1ccnc(C(=O)N[C@H]2COC[C@H](CCC(C)C)[C@@H](C3CCCC3)[C@H](C)OC2=O)c1OC(=O)C(C)C
• InChI: InChI=1S/C29H44N2O7.C25H38N2O6/c1-17(2)11-12-21-15-36-16-22(29(34)37-19(5)24(21)20-9-7-8-10-20)31-27(32)25-26(38-28(33)18(3)4)23(35-6)13-14-30-25;1-15(2)9-10-18-13-32-14-19(25(30)33-16(3)21(18)17-7-5-6-8-17)27-24(29)22-23(28)20(31-4)11-12-26-22/h13-14,17-22,24H,7-12,15-16H2,1-6H3,(H,31,32);11-12,15-19,21,28H,5-10,13-14H2,1-4H3,(H,27,29)/t19-,21-,22-,24+;16-,18-,19-,21+/m00/s1
• InChIKey: GUWGYKGTQBKQHT-PNPUWAKRSA-N
• XLogP: 8.29
• TPSA: 220.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	995.26
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S,7R,8R,9S)-8-cyclopentyl-9-methyl-7-(3-methylbutyl)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate;N-[(3S,7R,8R,9S)-8-cyclopentyl-9-methyl-7-(3-methylbutyl)-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide?

The IUPAC name of [2-[[(3S,7R,8R,9S)-8-cyclopentyl-9-methyl-7-(3-methylbutyl)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate;N-[(3S,7R,8R,9S)-8-cyclopentyl-9-methyl-7-(3-methylbutyl)-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide (CID 158373141) is [2-[[(3S,7R,8R,9S)-8-cyclopentyl-9-methyl-7-(3-methylbutyl)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate;N-[(3S,7R,8R,9S)-8-cyclopentyl-9-methyl-7-(3-methylbutyl)-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide.

What is the SMILES notation for [2-[[(3S,7R,8R,9S)-8-cyclopentyl-9-methyl-7-(3-methylbutyl)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate;N-[(3S,7R,8R,9S)-8-cyclopentyl-9-methyl-7-(3-methylbutyl)-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide?

The canonical SMILES for [2-[[(3S,7R,8R,9S)-8-cyclopentyl-9-methyl-7-(3-methylbutyl)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate;N-[(3S,7R,8R,9S)-8-cyclopentyl-9-methyl-7-(3-methylbutyl)-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide is COc1ccnc(C(=O)N[C@H]2COC[C@H](CCC(C)C)[C@@H](C3CCCC3)[C@H](C)OC2=O)c1O.COc1ccnc(C(=O)N[C@H]2COC[C@H](CCC(C)C)[C@@H](C3CCCC3)[C@H](C)OC2=O)c1OC(=O)C(C)C.

What is the InChIKey of [2-[[(3S,7R,8R,9S)-8-cyclopentyl-9-methyl-7-(3-methylbutyl)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate;N-[(3S,7R,8R,9S)-8-cyclopentyl-9-methyl-7-(3-methylbutyl)-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide?

The InChIKey is GUWGYKGTQBKQHT-PNPUWAKRSA-N. The full InChI is InChI=1S/C29H44N2O7.C25H38N2O6/c1-17(2)11-12-21-15-36-16-22(29(34)37-19(5)24(21)20-9-7-8-10-20)31-27(32)25-26(38-28(33)18(3)4)23(35-6)13-14-30-25;1-15(2)9-10-18-13-32-14-19(25(30)33-16(3)21(18)17-7-5-6-8-17)27-24(29)22-23(28)20(31-4)11-12-26-22/h13-14,17-22,24H,7-12,15-16H2,1-6H3,(H,31,32);11-12,15-19,21,28H,5-10,13-14H2,1-4H3,(H,27,29)/t19-,21-,22-,24+;16-,18-,19-,21+/m00/s1.

What are the key properties of [2-[[(3S,7R,8R,9S)-8-cyclopentyl-9-methyl-7-(3-methylbutyl)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate;N-[(3S,7R,8R,9S)-8-cyclopentyl-9-methyl-7-(3-methylbutyl)-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide?

[2-[[(3S,7R,8R,9S)-8-cyclopentyl-9-methyl-7-(3-methylbutyl)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate;N-[(3S,7R,8R,9S)-8-cyclopentyl-9-methyl-7-(3-methylbutyl)-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide has a molecular weight of 995.26 g/mol, XLogP of 8.29, 16 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(3S,7R,8R,9S)-8-cyclopentyl-9-methyl-7-(3-methylbutyl)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate;N-[(3S,7R,8R,9S)-8-cyclopentyl-9-methyl-7-(3-methylbutyl)-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide is sourced from PubChem (CID 158373141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).