[(3S,5R)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidin-3-yl]methyl N-(cyclopropylmethyl)-N-(2-phenylethyl)carbamate

C34H49N3O6 — CID 59224295

About [(3S,5R)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidin-3-yl]methyl N-(cyclopropylmethyl)-N-(2-phenylethyl)carbamate

[(3S,5R)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidin-3-yl]methyl N-(cyclopropylmethyl)-N-(2-phenylethyl)carbamate (PubChem CID 59224295) has the molecular formula C34H49N3O6 and a molecular weight of 595.78 g/mol. Its IUPAC name is [(3S,5R)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidin-3-yl]methyl N-(cyclopropylmethyl)-N-(2-phenylethyl)carbamate.

Molecular Properties

• Compound Name: [(3S,5R)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidin-3-yl]methyl N-(cyclopropylmethyl)-N-(2-phenylethyl)carbamate
• PubChem CID: 59224295
• Molecular Formula: C34H49N3O6
• Molecular Weight: 595.78 g/mol
• Exact Mass: 595.36
• IUPAC Name: [(3S,5R)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidin-3-yl]methyl N-(cyclopropylmethyl)-N-(2-phenylethyl)carbamate
• SMILES: COCCCOc1cc(C(=O)N(C(C)C)[C@H]2CNC[C@@H](COC(=O)N(CCc3ccccc3)CC3CC3)C2)ccc1OC
• InChI: InChI=1S/C34H49N3O6/c1-25(2)37(33(38)29-13-14-31(41-4)32(20-29)42-18-8-17-40-3)30-19-28(21-35-22-30)24-43-34(39)36(23-27-11-12-27)16-15-26-9-6-5-7-10-26/h5-7,9-10,13-14,20,25,27-28,30,35H,8,11-12,15-19,21-24H2,1-4H3/t28-,30+/m0/s1
• InChIKey: KCGRWIZXAQBNMY-MFMCTBQISA-N
• XLogP: 5.03
• TPSA: 89.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.78
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidin-3-yl]methyl N-(cyclopropylmethyl)-N-(2-phenylethyl)carbamate?

The IUPAC name of [(3S,5R)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidin-3-yl]methyl N-(cyclopropylmethyl)-N-(2-phenylethyl)carbamate (CID 59224295) is [(3S,5R)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidin-3-yl]methyl N-(cyclopropylmethyl)-N-(2-phenylethyl)carbamate.

What is the SMILES notation for [(3S,5R)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidin-3-yl]methyl N-(cyclopropylmethyl)-N-(2-phenylethyl)carbamate?

The canonical SMILES for [(3S,5R)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidin-3-yl]methyl N-(cyclopropylmethyl)-N-(2-phenylethyl)carbamate is COCCCOc1cc(C(=O)N(C(C)C)[C@H]2CNC[C@@H](COC(=O)N(CCc3ccccc3)CC3CC3)C2)ccc1OC.

What is the InChIKey of [(3S,5R)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidin-3-yl]methyl N-(cyclopropylmethyl)-N-(2-phenylethyl)carbamate?

The InChIKey is KCGRWIZXAQBNMY-MFMCTBQISA-N. The full InChI is InChI=1S/C34H49N3O6/c1-25(2)37(33(38)29-13-14-31(41-4)32(20-29)42-18-8-17-40-3)30-19-28(21-35-22-30)24-43-34(39)36(23-27-11-12-27)16-15-26-9-6-5-7-10-26/h5-7,9-10,13-14,20,25,27-28,30,35H,8,11-12,15-19,21-24H2,1-4H3/t28-,30+/m0/s1.

What are the key properties of [(3S,5R)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidin-3-yl]methyl N-(cyclopropylmethyl)-N-(2-phenylethyl)carbamate?

[(3S,5R)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidin-3-yl]methyl N-(cyclopropylmethyl)-N-(2-phenylethyl)carbamate has a molecular weight of 595.78 g/mol, XLogP of 5.03, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5R)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidin-3-yl]methyl N-(cyclopropylmethyl)-N-(2-phenylethyl)carbamate is sourced from PubChem (CID 59224295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).