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

C35H46N4O5 — CID 155513754

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

1-N-(2-hydroxyethyl)-3-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-5-piperidin-1-ylbenzene-1,3-dicarboxamide (PubChem CID 155513754) has the molecular formula C35H46N4O5 and a molecular weight of 602.78 g/mol. Its IUPAC name is 1-N-(2-hydroxyethyl)-3-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-5-piperidin-1-ylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-(2-hydroxyethyl)-3-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-5-piperidin-1-ylbenzene-1,3-dicarboxamide
• PubChem CID: 155513754
• Molecular Formula: C35H46N4O5
• Molecular Weight: 602.78 g/mol
• Exact Mass: 602.35
• IUPAC Name: 1-N-(2-hydroxyethyl)-3-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-5-piperidin-1-ylbenzene-1,3-dicarboxamide
• SMILES: COc1cccc(C(C)(C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)NCCO)cc(N3CCCCC3)c2)c1
• InChI: InChI=1S/C35H46N4O5/c1-35(2,28-13-10-14-30(23-28)44-3)37-24-32(41)31(19-25-11-6-4-7-12-25)38-34(43)27-20-26(33(42)36-15-18-40)21-29(22-27)39-16-8-5-9-17-39/h4,6-7,10-14,20-23,31-32,37,40-41H,5,8-9,15-19,24H2,1-3H3,(H,36,42)(H,38,43)/t31-,32+/m0/s1
• InChIKey: FTVBVWNZKYPGOY-AJQTZOPKSA-N
• XLogP: 3.63
• TPSA: 123.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.78
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-N-(2-hydroxyethyl)-3-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-5-piperidin-1-ylbenzene-1,3-dicarboxamide (CID 155513754) is 1-N-(2-hydroxyethyl)-3-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-5-piperidin-1-ylbenzene-1,3-dicarboxamide.

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

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

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

The InChIKey is FTVBVWNZKYPGOY-AJQTZOPKSA-N. The full InChI is InChI=1S/C35H46N4O5/c1-35(2,28-13-10-14-30(23-28)44-3)37-24-32(41)31(19-25-11-6-4-7-12-25)38-34(43)27-20-26(33(42)36-15-18-40)21-29(22-27)39-16-8-5-9-17-39/h4,6-7,10-14,20-23,31-32,37,40-41H,5,8-9,15-19,24H2,1-3H3,(H,36,42)(H,38,43)/t31-,32+/m0/s1.

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

1-N-(2-hydroxyethyl)-3-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-5-piperidin-1-ylbenzene-1,3-dicarboxamide has a molecular weight of 602.78 g/mol, XLogP of 3.63, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-(2-hydroxyethyl)-3-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-5-piperidin-1-ylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 155513754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).