N-[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxypyrrolidin-1-yl]-6-oxohexyl]-N'-[3,5-dimethyl-4-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidine-1-carbonyl]phenyl]butanediamide

C69H84N6O8 — CID 59824013

About N-[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxypyrrolidin-1-yl]-6-oxohexyl]-N'-[3,5-dimethyl-4-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidine-1-carbonyl]phenyl]butanediamide

N-[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxypyrrolidin-1-yl]-6-oxohexyl]-N'-[3,5-dimethyl-4-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidine-1-carbonyl]phenyl]butanediamide (PubChem CID 59824013) has the molecular formula C69H84N6O8 and a molecular weight of 1125.46 g/mol. Its IUPAC name is N-[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxypyrrolidin-1-yl]-6-oxohexyl]-N'-[3,5-dimethyl-4-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidine-1-carbonyl]phenyl]butanediamide.

Molecular Properties

• Compound Name: N-[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxypyrrolidin-1-yl]-6-oxohexyl]-N'-[3,5-dimethyl-4-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidine-1-carbonyl]phenyl]butanediamide
• PubChem CID: 59824013
• Molecular Formula: C69H84N6O8
• Molecular Weight: 1125.46 g/mol
• Exact Mass: 1124.64
• IUPAC Name: N-[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxypyrrolidin-1-yl]-6-oxohexyl]-N'-[3,5-dimethyl-4-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidine-1-carbonyl]phenyl]butanediamide
• SMILES: COc1ccc(C(OC[C@@H]2C[C@@H](OC)CN2C(=O)CCCCCNC(=O)CCC(=O)Nc2cc(C)c(C(=O)N3CCC(C)(N4CCC(N(c5ccccc5)c5ccccc5)CC4)CC3)c(C)c2)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C69H84N6O8/c1-50-45-55(46-51(2)66(50)67(79)72-43-38-68(3,39-44-72)73-41-36-58(37-42-73)75(56-21-13-8-14-22-56)57-23-15-9-16-24-57)71-64(77)35-34-63(76)70-40-18-10-17-25-65(78)74-48-62(82-6)47-59(74)49-83-69(52-19-11-7-12-20-52,53-26-30-60(80-4)31-27-53)54-28-32-61(81-5)33-29-54/h7-9,11-16,19-24,26-33,45-46,58-59,62H,10,17-18,25,34-44,47-49H2,1-6H3,(H,70,76)(H,71,77)/t59-,62+/m0/s1
• InChIKey: AMXRENQNYXAGPR-SYHBSMRESA-N
• XLogP: 11.64
• TPSA: 142.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1125.46
LogP ≤ 5	11.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxypyrrolidin-1-yl]-6-oxohexyl]-N'-[3,5-dimethyl-4-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidine-1-carbonyl]phenyl]butanediamide?

The IUPAC name of N-[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxypyrrolidin-1-yl]-6-oxohexyl]-N'-[3,5-dimethyl-4-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidine-1-carbonyl]phenyl]butanediamide (CID 59824013) is N-[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxypyrrolidin-1-yl]-6-oxohexyl]-N'-[3,5-dimethyl-4-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidine-1-carbonyl]phenyl]butanediamide.

What is the SMILES notation for N-[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxypyrrolidin-1-yl]-6-oxohexyl]-N'-[3,5-dimethyl-4-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidine-1-carbonyl]phenyl]butanediamide?

The canonical SMILES for N-[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxypyrrolidin-1-yl]-6-oxohexyl]-N'-[3,5-dimethyl-4-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidine-1-carbonyl]phenyl]butanediamide is COc1ccc(C(OC[C@@H]2C[C@@H](OC)CN2C(=O)CCCCCNC(=O)CCC(=O)Nc2cc(C)c(C(=O)N3CCC(C)(N4CCC(N(c5ccccc5)c5ccccc5)CC4)CC3)c(C)c2)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of N-[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxypyrrolidin-1-yl]-6-oxohexyl]-N'-[3,5-dimethyl-4-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidine-1-carbonyl]phenyl]butanediamide?

The InChIKey is AMXRENQNYXAGPR-SYHBSMRESA-N. The full InChI is InChI=1S/C69H84N6O8/c1-50-45-55(46-51(2)66(50)67(79)72-43-38-68(3,39-44-72)73-41-36-58(37-42-73)75(56-21-13-8-14-22-56)57-23-15-9-16-24-57)71-64(77)35-34-63(76)70-40-18-10-17-25-65(78)74-48-62(82-6)47-59(74)49-83-69(52-19-11-7-12-20-52,53-26-30-60(80-4)31-27-53)54-28-32-61(81-5)33-29-54/h7-9,11-16,19-24,26-33,45-46,58-59,62H,10,17-18,25,34-44,47-49H2,1-6H3,(H,70,76)(H,71,77)/t59-,62+/m0/s1.

What are the key properties of N-[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxypyrrolidin-1-yl]-6-oxohexyl]-N'-[3,5-dimethyl-4-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidine-1-carbonyl]phenyl]butanediamide?

N-[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxypyrrolidin-1-yl]-6-oxohexyl]-N'-[3,5-dimethyl-4-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidine-1-carbonyl]phenyl]butanediamide has a molecular weight of 1125.46 g/mol, XLogP of 11.64, 24 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxypyrrolidin-1-yl]-6-oxohexyl]-N'-[3,5-dimethyl-4-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidine-1-carbonyl]phenyl]butanediamide is sourced from PubChem (CID 59824013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).