(2S)-N-[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-6-oxohexyl]-2-[4-(2-methylpropyl)phenyl]propanamide

C54H73N4O7P — CID 89347500

About (2S)-N-[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-6-oxohexyl]-2-[4-(2-methylpropyl)phenyl]propanamide

(2S)-N-[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-6-oxohexyl]-2-[4-(2-methylpropyl)phenyl]propanamide (PubChem CID 89347500) has the molecular formula C54H73N4O7P and a molecular weight of 921.17 g/mol. Its IUPAC name is (2S)-N-[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-6-oxohexyl]-2-[4-(2-methylpropyl)phenyl]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-6-oxohexyl]-2-[4-(2-methylpropyl)phenyl]propanamide
• PubChem CID: 89347500
• Molecular Formula: C54H73N4O7P
• Molecular Weight: 921.17 g/mol
• Exact Mass: 920.52
• IUPAC Name: (2S)-N-[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-6-oxohexyl]-2-[4-(2-methylpropyl)phenyl]propanamide
• SMILES: COc1ccc(C(OC[C@@H]2C[C@@H](OP(OCCC#N)N(C(C)C)C(C)C)CN2C(=O)CCCCCNC(=O)[C@@H](C)c2ccc(CC(C)C)cc2)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C54H73N4O7P/c1-39(2)35-43-20-22-44(23-21-43)42(7)53(60)56-33-15-11-14-19-52(59)57-37-51(65-66(64-34-16-32-55)58(40(3)4)41(5)6)36-48(57)38-63-54(45-17-12-10-13-18-45,46-24-28-49(61-8)29-25-46)47-26-30-50(62-9)31-27-47/h10,12-13,17-18,20-31,39-42,48,51H,11,14-16,19,33-38H2,1-9H3,(H,56,60)/t42-,48-,51+,66?/m0/s1
• InChIKey: TWSYRCCEKUSAMI-YGGAWZEBSA-N
• XLogP: 10.95
• TPSA: 122.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 26
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.17
LogP ≤ 5	10.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-6-oxohexyl]-2-[4-(2-methylpropyl)phenyl]propanamide?

The IUPAC name of (2S)-N-[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-6-oxohexyl]-2-[4-(2-methylpropyl)phenyl]propanamide (CID 89347500) is (2S)-N-[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-6-oxohexyl]-2-[4-(2-methylpropyl)phenyl]propanamide.

What is the SMILES notation for (2S)-N-[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-6-oxohexyl]-2-[4-(2-methylpropyl)phenyl]propanamide?

The canonical SMILES for (2S)-N-[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-6-oxohexyl]-2-[4-(2-methylpropyl)phenyl]propanamide is COc1ccc(C(OC[C@@H]2C[C@@H](OP(OCCC#N)N(C(C)C)C(C)C)CN2C(=O)CCCCCNC(=O)[C@@H](C)c2ccc(CC(C)C)cc2)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of (2S)-N-[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-6-oxohexyl]-2-[4-(2-methylpropyl)phenyl]propanamide?

The InChIKey is TWSYRCCEKUSAMI-YGGAWZEBSA-N. The full InChI is InChI=1S/C54H73N4O7P/c1-39(2)35-43-20-22-44(23-21-43)42(7)53(60)56-33-15-11-14-19-52(59)57-37-51(65-66(64-34-16-32-55)58(40(3)4)41(5)6)36-48(57)38-63-54(45-17-12-10-13-18-45,46-24-28-49(61-8)29-25-46)47-26-30-50(62-9)31-27-47/h10,12-13,17-18,20-31,39-42,48,51H,11,14-16,19,33-38H2,1-9H3,(H,56,60)/t42-,48-,51+,66?/m0/s1.

What are the key properties of (2S)-N-[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-6-oxohexyl]-2-[4-(2-methylpropyl)phenyl]propanamide?

(2S)-N-[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-6-oxohexyl]-2-[4-(2-methylpropyl)phenyl]propanamide has a molecular weight of 921.17 g/mol, XLogP of 10.95, 26 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-6-oxohexyl]-2-[4-(2-methylpropyl)phenyl]propanamide is sourced from PubChem (CID 89347500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).