(2S)-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]-2,6-bis[5-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxypentanoylamino]hexanamide

C75H116N4O13 — CID 157486405

About (2S)-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]-2,6-bis[5-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxypentanoylamino]hexanamide

(2S)-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]-2,6-bis[5-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxypentanoylamino]hexanamide (PubChem CID 157486405) has the molecular formula C75H116N4O13 and a molecular weight of 1281.77 g/mol. Its IUPAC name is (2S)-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]-2,6-bis[5-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxypentanoylamino]hexanamide.

Molecular Properties

• Compound Name: (2S)-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]-2,6-bis[5-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxypentanoylamino]hexanamide
• PubChem CID: 157486405
• Molecular Formula: C75H116N4O13
• Molecular Weight: 1281.77 g/mol
• Exact Mass: 1280.85
• IUPAC Name: (2S)-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]-2,6-bis[5-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxypentanoylamino]hexanamide
• SMILES: CCC1OC(OCCCCC(=O)NCCCC[C@H](NC(=O)CCCCOC2OC(CC)C(C)C(C)C2C)C(=O)NCCCCCC(=O)CCCCCCC(=O)N2C[C@H](O)C[C@H]2COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)C(C)C(C)C1C
• InChI: InChI=1S/C75H116N4O13/c1-11-67-54(5)52(3)56(7)73(91-67)88-47-27-23-34-69(82)76-45-26-22-33-66(78-70(83)35-24-28-48-89-74-57(8)53(4)55(6)68(12-2)92-74)72(85)77-46-25-16-20-32-62(80)31-19-13-14-21-36-71(84)79-50-63(81)49-61(79)51-90-75(58-29-17-15-18-30-58,59-37-41-64(86-9)42-38-59)60-39-43-65(87-10)44-40-60/h15,17-18,29-30,37-44,52-57,61,63,66-68,73-74,81H,11-14,16,19-28,31-36,45-51H2,1-10H3,(H,76,82)(H,77,85)(H,78,83)/t52?,53?,54?,55?,56?,57?,61-,63+,66-,67?,68?,73?,74?/m0/s1
• InChIKey: VPJGFVXQABDETA-DVEBVYCZSA-N
• XLogP: 12.79
• TPSA: 209.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 42
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1281.77
LogP ≤ 5	12.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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 (2S)-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]-2,6-bis[5-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxypentanoylamino]hexanamide?

The IUPAC name of (2S)-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]-2,6-bis[5-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxypentanoylamino]hexanamide (CID 157486405) is (2S)-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]-2,6-bis[5-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxypentanoylamino]hexanamide.

What is the SMILES notation for (2S)-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]-2,6-bis[5-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxypentanoylamino]hexanamide?

The canonical SMILES for (2S)-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]-2,6-bis[5-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxypentanoylamino]hexanamide is CCC1OC(OCCCCC(=O)NCCCC[C@H](NC(=O)CCCCOC2OC(CC)C(C)C(C)C2C)C(=O)NCCCCCC(=O)CCCCCCC(=O)N2C[C@H](O)C[C@H]2COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)C(C)C(C)C1C.

What is the InChIKey of (2S)-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]-2,6-bis[5-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxypentanoylamino]hexanamide?

The InChIKey is VPJGFVXQABDETA-DVEBVYCZSA-N. The full InChI is InChI=1S/C75H116N4O13/c1-11-67-54(5)52(3)56(7)73(91-67)88-47-27-23-34-69(82)76-45-26-22-33-66(78-70(83)35-24-28-48-89-74-57(8)53(4)55(6)68(12-2)92-74)72(85)77-46-25-16-20-32-62(80)31-19-13-14-21-36-71(84)79-50-63(81)49-61(79)51-90-75(58-29-17-15-18-30-58,59-37-41-64(86-9)42-38-59)60-39-43-65(87-10)44-40-60/h15,17-18,29-30,37-44,52-57,61,63,66-68,73-74,81H,11-14,16,19-28,31-36,45-51H2,1-10H3,(H,76,82)(H,77,85)(H,78,83)/t52?,53?,54?,55?,56?,57?,61-,63+,66-,67?,68?,73?,74?/m0/s1.

What are the key properties of (2S)-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]-2,6-bis[5-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxypentanoylamino]hexanamide?

(2S)-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]-2,6-bis[5-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxypentanoylamino]hexanamide has a molecular weight of 1281.77 g/mol, XLogP of 12.79, 42 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[13-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6,13-dioxotridecyl]-2,6-bis[5-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxypentanoylamino]hexanamide is sourced from PubChem (CID 157486405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).