(2R,3R)-4-(4-acetyl-4-phenylpiperidin-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(4-acetyl-4-phenylpiperidin-1-yl)-2,3-dihydroxy-N-[(4-methoxyphenyl)methyl]-4-oxobutanamide;(2R,3R)-2,3-dihydroxy-4-oxo-N-(2-phenoxyethyl)-4-[(3S)-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butanamide;ethyl 2-[4-[(2R,3R)-2,3-dihydroxy-4-[(4-methoxyphenyl)methylamino]-4-oxobutanoyl]piperazin-1-yl]acetate

C91H118N10O25 — CID 158201193

About (2R,3R)-4-(4-acetyl-4-phenylpiperidin-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(4-acetyl-4-phenylpiperidin-1-yl)-2,3-dihydroxy-N-[(4-methoxyphenyl)methyl]-4-oxobutanamide;(2R,3R)-2,3-dihydroxy-4-oxo-N-(2-phenoxyethyl)-4-[(3S)-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butanamide;ethyl 2-[4-[(2R,3R)-2,3-dihydroxy-4-[(4-methoxyphenyl)methylamino]-4-oxobutanoyl]piperazin-1-yl]acetate

(2R,3R)-4-(4-acetyl-4-phenylpiperidin-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(4-acetyl-4-phenylpiperidin-1-yl)-2,3-dihydroxy-N-[(4-methoxyphenyl)methyl]-4-oxobutanamide;(2R,3R)-2,3-dihydroxy-4-oxo-N-(2-phenoxyethyl)-4-[(3S)-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butanamide;ethyl 2-[4-[(2R,3R)-2,3-dihydroxy-4-[(4-methoxyphenyl)methylamino]-4-oxobutanoyl]piperazin-1-yl]acetate (PubChem CID 158201193) has the molecular formula C91H118N10O25 and a molecular weight of 1751.99 g/mol. Its IUPAC name is (2R,3R)-4-(4-acetyl-4-phenylpiperidin-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(4-acetyl-4-phenylpiperidin-1-yl)-2,3-dihydroxy-N-[(4-methoxyphenyl)methyl]-4-oxobutanamide;(2R,3R)-2,3-dihydroxy-4-oxo-N-(2-phenoxyethyl)-4-[(3S)-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butanamide;ethyl 2-[4-[(2R,3R)-2,3-dihydroxy-4-[(4-methoxyphenyl)methylamino]-4-oxobutanoyl]piperazin-1-yl]acetate.

Molecular Properties

• Compound Name: (2R,3R)-4-(4-acetyl-4-phenylpiperidin-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(4-acetyl-4-phenylpiperidin-1-yl)-2,3-dihydroxy-N-[(4-methoxyphenyl)methyl]-4-oxobutanamide;(2R,3R)-2,3-dihydroxy-4-oxo-N-(2-phenoxyethyl)-4-[(3S)-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butanamide;ethyl 2-[4-[(2R,3R)-2,3-dihydroxy-4-[(4-methoxyphenyl)methylamino]-4-oxobutanoyl]piperazin-1-yl]acetate
• PubChem CID: 158201193
• Molecular Formula: C91H118N10O25
• Molecular Weight: 1751.99 g/mol
• Exact Mass: 1750.83
• IUPAC Name: (2R,3R)-4-(4-acetyl-4-phenylpiperidin-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(4-acetyl-4-phenylpiperidin-1-yl)-2,3-dihydroxy-N-[(4-methoxyphenyl)methyl]-4-oxobutanamide;(2R,3R)-2,3-dihydroxy-4-oxo-N-(2-phenoxyethyl)-4-[(3S)-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butanamide;ethyl 2-[4-[(2R,3R)-2,3-dihydroxy-4-[(4-methoxyphenyl)methylamino]-4-oxobutanoyl]piperazin-1-yl]acetate
• SMILES: CC(=O)C1(c2ccccc2)CCN(C(=O)[C@H](O)[C@@H](O)C(=O)NCc2ccc3c(c2)OCO3)CC1.CCOC(=O)CN1CCN(C(=O)[C@H](O)[C@@H](O)C(=O)NCc2ccc(OC)cc2)CC1.COc1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCC(C(C)=O)(c3ccccc3)CC2)cc1.O=C(NCCOc1ccccc1)[C@H](O)[C@@H](O)C(=O)N1CC[C@@H](CN2CCCC2)C1
• InChI: InChI=1S/C25H28N2O7.C25H30N2O6.C21H31N3O5.C20H29N3O7/c1-16(28)25(18-5-3-2-4-6-18)9-11-27(12-10-25)24(32)22(30)21(29)23(31)26-14-17-7-8-19-20(13-17)34-15-33-19;1-17(28)25(19-6-4-3-5-7-19)12-14-27(15-13-25)24(32)22(30)21(29)23(31)26-16-18-8-10-20(33-2)11-9-18;25-18(20(27)22-9-13-29-17-6-2-1-3-7-17)19(26)21(28)24-12-8-16(15-24)14-23-10-4-5-11-23;1-3-30-16(24)13-22-8-10-23(11-9-22)20(28)18(26)17(25)19(27)21-12-14-4-6-15(29-2)7-5-14/h2-8,13,21-22,29-30H,9-12,14-15H2,1H3,(H,26,31);3-11,21-22,29-30H,12-16H2,1-2H3,(H,26,31);1-3,6-7,16,18-19,25-26H,4-5,8-15H2,(H,22,27);4-7,17-18,25-26H,3,8-13H2,1-2H3,(H,21,27)/t2*21-,22-;16-,18+,19+;17-,18-/m1101/s1
• InChIKey: GAYLHEAECSIGRM-WCNRZPHKSA-N
• XLogP: 0.67
• TPSA: 472.55 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 27
• Rotatable Bonds: 33
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1751.99
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-4-(4-acetyl-4-phenylpiperidin-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(4-acetyl-4-phenylpiperidin-1-yl)-2,3-dihydroxy-N-[(4-methoxyphenyl)methyl]-4-oxobutanamide;(2R,3R)-2,3-dihydroxy-4-oxo-N-(2-phenoxyethyl)-4-[(3S)-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butanamide;ethyl 2-[4-[(2R,3R)-2,3-dihydroxy-4-[(4-methoxyphenyl)methylamino]-4-oxobutanoyl]piperazin-1-yl]acetate?

The IUPAC name of (2R,3R)-4-(4-acetyl-4-phenylpiperidin-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(4-acetyl-4-phenylpiperidin-1-yl)-2,3-dihydroxy-N-[(4-methoxyphenyl)methyl]-4-oxobutanamide;(2R,3R)-2,3-dihydroxy-4-oxo-N-(2-phenoxyethyl)-4-[(3S)-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butanamide;ethyl 2-[4-[(2R,3R)-2,3-dihydroxy-4-[(4-methoxyphenyl)methylamino]-4-oxobutanoyl]piperazin-1-yl]acetate (CID 158201193) is (2R,3R)-4-(4-acetyl-4-phenylpiperidin-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(4-acetyl-4-phenylpiperidin-1-yl)-2,3-dihydroxy-N-[(4-methoxyphenyl)methyl]-4-oxobutanamide;(2R,3R)-2,3-dihydroxy-4-oxo-N-(2-phenoxyethyl)-4-[(3S)-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butanamide;ethyl 2-[4-[(2R,3R)-2,3-dihydroxy-4-[(4-methoxyphenyl)methylamino]-4-oxobutanoyl]piperazin-1-yl]acetate.

What is the SMILES notation for (2R,3R)-4-(4-acetyl-4-phenylpiperidin-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(4-acetyl-4-phenylpiperidin-1-yl)-2,3-dihydroxy-N-[(4-methoxyphenyl)methyl]-4-oxobutanamide;(2R,3R)-2,3-dihydroxy-4-oxo-N-(2-phenoxyethyl)-4-[(3S)-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butanamide;ethyl 2-[4-[(2R,3R)-2,3-dihydroxy-4-[(4-methoxyphenyl)methylamino]-4-oxobutanoyl]piperazin-1-yl]acetate?

The canonical SMILES for (2R,3R)-4-(4-acetyl-4-phenylpiperidin-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(4-acetyl-4-phenylpiperidin-1-yl)-2,3-dihydroxy-N-[(4-methoxyphenyl)methyl]-4-oxobutanamide;(2R,3R)-2,3-dihydroxy-4-oxo-N-(2-phenoxyethyl)-4-[(3S)-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butanamide;ethyl 2-[4-[(2R,3R)-2,3-dihydroxy-4-[(4-methoxyphenyl)methylamino]-4-oxobutanoyl]piperazin-1-yl]acetate is CC(=O)C1(c2ccccc2)CCN(C(=O)[C@H](O)[C@@H](O)C(=O)NCc2ccc3c(c2)OCO3)CC1.CCOC(=O)CN1CCN(C(=O)[C@H](O)[C@@H](O)C(=O)NCc2ccc(OC)cc2)CC1.COc1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCC(C(C)=O)(c3ccccc3)CC2)cc1.O=C(NCCOc1ccccc1)[C@H](O)[C@@H](O)C(=O)N1CC[C@@H](CN2CCCC2)C1.

What is the InChIKey of (2R,3R)-4-(4-acetyl-4-phenylpiperidin-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(4-acetyl-4-phenylpiperidin-1-yl)-2,3-dihydroxy-N-[(4-methoxyphenyl)methyl]-4-oxobutanamide;(2R,3R)-2,3-dihydroxy-4-oxo-N-(2-phenoxyethyl)-4-[(3S)-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butanamide;ethyl 2-[4-[(2R,3R)-2,3-dihydroxy-4-[(4-methoxyphenyl)methylamino]-4-oxobutanoyl]piperazin-1-yl]acetate?

The InChIKey is GAYLHEAECSIGRM-WCNRZPHKSA-N. The full InChI is InChI=1S/C25H28N2O7.C25H30N2O6.C21H31N3O5.C20H29N3O7/c1-16(28)25(18-5-3-2-4-6-18)9-11-27(12-10-25)24(32)22(30)21(29)23(31)26-14-17-7-8-19-20(13-17)34-15-33-19;1-17(28)25(19-6-4-3-5-7-19)12-14-27(15-13-25)24(32)22(30)21(29)23(31)26-16-18-8-10-20(33-2)11-9-18;25-18(20(27)22-9-13-29-17-6-2-1-3-7-17)19(26)21(28)24-12-8-16(15-24)14-23-10-4-5-11-23;1-3-30-16(24)13-22-8-10-23(11-9-22)20(28)18(26)17(25)19(27)21-12-14-4-6-15(29-2)7-5-14/h2-8,13,21-22,29-30H,9-12,14-15H2,1H3,(H,26,31);3-11,21-22,29-30H,12-16H2,1-2H3,(H,26,31);1-3,6-7,16,18-19,25-26H,4-5,8-15H2,(H,22,27);4-7,17-18,25-26H,3,8-13H2,1-2H3,(H,21,27)/t2*21-,22-;16-,18+,19+;17-,18-/m1101/s1.

What are the key properties of (2R,3R)-4-(4-acetyl-4-phenylpiperidin-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(4-acetyl-4-phenylpiperidin-1-yl)-2,3-dihydroxy-N-[(4-methoxyphenyl)methyl]-4-oxobutanamide;(2R,3R)-2,3-dihydroxy-4-oxo-N-(2-phenoxyethyl)-4-[(3S)-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butanamide;ethyl 2-[4-[(2R,3R)-2,3-dihydroxy-4-[(4-methoxyphenyl)methylamino]-4-oxobutanoyl]piperazin-1-yl]acetate?

(2R,3R)-4-(4-acetyl-4-phenylpiperidin-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(4-acetyl-4-phenylpiperidin-1-yl)-2,3-dihydroxy-N-[(4-methoxyphenyl)methyl]-4-oxobutanamide;(2R,3R)-2,3-dihydroxy-4-oxo-N-(2-phenoxyethyl)-4-[(3S)-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butanamide;ethyl 2-[4-[(2R,3R)-2,3-dihydroxy-4-[(4-methoxyphenyl)methylamino]-4-oxobutanoyl]piperazin-1-yl]acetate has a molecular weight of 1751.99 g/mol, XLogP of 0.67, 33 rotatable bonds, 12 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-4-(4-acetyl-4-phenylpiperidin-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(4-acetyl-4-phenylpiperidin-1-yl)-2,3-dihydroxy-N-[(4-methoxyphenyl)methyl]-4-oxobutanamide;(2R,3R)-2,3-dihydroxy-4-oxo-N-(2-phenoxyethyl)-4-[(3S)-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butanamide;ethyl 2-[4-[(2R,3R)-2,3-dihydroxy-4-[(4-methoxyphenyl)methylamino]-4-oxobutanoyl]piperazin-1-yl]acetate is sourced from PubChem (CID 158201193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).