1-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-3-N,3-N-dimethyl-5-piperidin-1-ylbenzene-1,3-dicarboxamide

C35H46N4O4 — CID 155558817

About 1-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-3-N,3-N-dimethyl-5-piperidin-1-ylbenzene-1,3-dicarboxamide

1-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-3-N,3-N-dimethyl-5-piperidin-1-ylbenzene-1,3-dicarboxamide (PubChem CID 155558817) has the molecular formula C35H46N4O4 and a molecular weight of 586.78 g/mol. Its IUPAC name is 1-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-3-N,3-N-dimethyl-5-piperidin-1-ylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-3-N,3-N-dimethyl-5-piperidin-1-ylbenzene-1,3-dicarboxamide
• PubChem CID: 155558817
• Molecular Formula: C35H46N4O4
• Molecular Weight: 586.78 g/mol
• Exact Mass: 586.35
• IUPAC Name: 1-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-3-N,3-N-dimethyl-5-piperidin-1-ylbenzene-1,3-dicarboxamide
• SMILES: COc1cccc(C(C)(C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)N(C)C)cc(N3CCCCC3)c2)c1
• InChI: InChI=1S/C35H46N4O4/c1-35(2,28-15-12-16-30(23-28)43-5)36-24-32(40)31(19-25-13-8-6-9-14-25)37-33(41)26-20-27(34(42)38(3)4)22-29(21-26)39-17-10-7-11-18-39/h6,8-9,12-16,20-23,31-32,36,40H,7,10-11,17-19,24H2,1-5H3,(H,37,41)/t31-,32+/m0/s1
• InChIKey: CLPJFWBCLJHKBP-AJQTZOPKSA-N
• XLogP: 4.61
• TPSA: 94.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.78
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-3-N,3-N-dimethyl-5-piperidin-1-ylbenzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-3-N,3-N-dimethyl-5-piperidin-1-ylbenzene-1,3-dicarboxamide (CID 155558817) is 1-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-3-N,3-N-dimethyl-5-piperidin-1-ylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-3-N,3-N-dimethyl-5-piperidin-1-ylbenzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-3-N,3-N-dimethyl-5-piperidin-1-ylbenzene-1,3-dicarboxamide is COc1cccc(C(C)(C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)N(C)C)cc(N3CCCCC3)c2)c1.

What is the InChIKey of 1-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-3-N,3-N-dimethyl-5-piperidin-1-ylbenzene-1,3-dicarboxamide?

The InChIKey is CLPJFWBCLJHKBP-AJQTZOPKSA-N. The full InChI is InChI=1S/C35H46N4O4/c1-35(2,28-15-12-16-30(23-28)43-5)36-24-32(40)31(19-25-13-8-6-9-14-25)37-33(41)26-20-27(34(42)38(3)4)22-29(21-26)39-17-10-7-11-18-39/h6,8-9,12-16,20-23,31-32,36,40H,7,10-11,17-19,24H2,1-5H3,(H,37,41)/t31-,32+/m0/s1.

What are the key properties of 1-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-3-N,3-N-dimethyl-5-piperidin-1-ylbenzene-1,3-dicarboxamide?

1-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-3-N,3-N-dimethyl-5-piperidin-1-ylbenzene-1,3-dicarboxamide has a molecular weight of 586.78 g/mol, XLogP of 4.61, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-3-N,3-N-dimethyl-5-piperidin-1-ylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 155558817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).