N-[(1S)-1-[(4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl]-5-[4-(4-pentylphenyl)phenyl]pentanamide

C68H85NO9 — CID 59341672

IUPACN-[(1S)-1-[(4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl]-5-[4-(4-pentylphenyl)phenyl]pentanamide
SMILESCCCCCc1ccc(-c2ccc(CCCCC(=O)N[C@@H](COC3OC(COCc4ccccc4)C(OCc4ccccc4)C(OCc4ccccc4)C3OCc3ccccc3)[C@@H]3OC(C)(C)O[C@@H]3CCCCC)cc2)cc1
InChIInChI=1S/C68H85NO9/c1-5-7-13-25-51-37-41-57(42-38-51)58-43-39-52(40-44-58)26-23-24-36-62(70)69-59(63-60(35-14-8-6-2)77-68(3,4)78-63)49-75-67-66(74-48-56-33-21-12-22-34-56)65(73-47-55-31-19-11-20-32-55)64(72-46-54-29-17-10-18-30-54)61(76-67)50-71-45-53-27-15-9-16-28-53/h9-12,15-22,27-34,37-44,59-61,63-67H,5-8,13-14,23-26,35-36,45-50H2,1-4H3,(H,69,70)/t59-,60+,61?,63-,64?,65?,66?,67?/m0/s1
InChIKeyHGUNVCMGFZUHOX-DMZZMQIFSA-N
MW1060.43 g/mol
LogP14.10
Rot. Bonds32

About N-[(1S)-1-[(4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl]-5-[4-(4-pentylphenyl)phenyl]pentanamide

N-[(1S)-1-[(4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl]-5-[4-(4-pentylphenyl)phenyl]pentanamide (PubChem CID 59341672) has the molecular formula C68H85NO9 and a molecular weight of 1060.43 g/mol. Its IUPAC name is N-[(1S)-1-[(4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl]-5-[4-(4-pentylphenyl)phenyl]pentanamide.

Molecular Properties

Compound NameN-[(1S)-1-[(4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl]-5-[4-(4-pentylphenyl)phenyl]pentanamide
PubChem CID59341672
Molecular FormulaC68H85NO9
Molecular Weight1060.43 g/mol
Exact Mass1059.62
IUPAC NameN-[(1S)-1-[(4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl]-5-[4-(4-pentylphenyl)phenyl]pentanamide
SMILESCCCCCc1ccc(-c2ccc(CCCCC(=O)N[C@@H](COC3OC(COCc4ccccc4)C(OCc4ccccc4)C(OCc4ccccc4)C3OCc3ccccc3)[C@@H]3OC(C)(C)O[C@@H]3CCCCC)cc2)cc1
InChIInChI=1S/C68H85NO9/c1-5-7-13-25-51-37-41-57(42-38-51)58-43-39-52(40-44-58)26-23-24-36-62(70)69-59(63-60(35-14-8-6-2)77-68(3,4)78-63)49-75-67-66(74-48-56-33-21-12-22-34-56)65(73-47-55-31-19-11-20-32-55)64(72-46-54-29-17-10-18-30-54)61(76-67)50-71-45-53-27-15-9-16-28-53/h9-12,15-22,27-34,37-44,59-61,63-67H,5-8,13-14,23-26,35-36,45-50H2,1-4H3,(H,69,70)/t59-,60+,61?,63-,64?,65?,66?,67?/m0/s1
InChIKeyHGUNVCMGFZUHOX-DMZZMQIFSA-N
XLogP14.10
TPSA102.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds32
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001060.43
LogP ≤ 514.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[(1S)-1-[(4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl]-5-[4-(4-pentylphenyl)phenyl]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl]-5-[4-(4-pentylphenyl)phenyl]pentanamide?
The IUPAC name of N-[(1S)-1-[(4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl]-5-[4-(4-pentylphenyl)phenyl]pentanamide (CID 59341672) is N-[(1S)-1-[(4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl]-5-[4-(4-pentylphenyl)phenyl]pentanamide.
What is the SMILES notation for N-[(1S)-1-[(4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl]-5-[4-(4-pentylphenyl)phenyl]pentanamide?
The canonical SMILES for N-[(1S)-1-[(4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl]-5-[4-(4-pentylphenyl)phenyl]pentanamide is CCCCCc1ccc(-c2ccc(CCCCC(=O)N[C@@H](COC3OC(COCc4ccccc4)C(OCc4ccccc4)C(OCc4ccccc4)C3OCc3ccccc3)[C@@H]3OC(C)(C)O[C@@H]3CCCCC)cc2)cc1.
What is the InChIKey of N-[(1S)-1-[(4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl]-5-[4-(4-pentylphenyl)phenyl]pentanamide?
The InChIKey is HGUNVCMGFZUHOX-DMZZMQIFSA-N. The full InChI is InChI=1S/C68H85NO9/c1-5-7-13-25-51-37-41-57(42-38-51)58-43-39-52(40-44-58)26-23-24-36-62(70)69-59(63-60(35-14-8-6-2)77-68(3,4)78-63)49-75-67-66(74-48-56-33-21-12-22-34-56)65(73-47-55-31-19-11-20-32-55)64(72-46-54-29-17-10-18-30-54)61(76-67)50-71-45-53-27-15-9-16-28-53/h9-12,15-22,27-34,37-44,59-61,63-67H,5-8,13-14,23-26,35-36,45-50H2,1-4H3,(H,69,70)/t59-,60+,61?,63-,64?,65?,66?,67?/m0/s1.
What are the key properties of N-[(1S)-1-[(4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl]-5-[4-(4-pentylphenyl)phenyl]pentanamide?
N-[(1S)-1-[(4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl]-5-[4-(4-pentylphenyl)phenyl]pentanamide has a molecular weight of 1060.43 g/mol, XLogP of 14.10, 32 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl]-5-[4-(4-pentylphenyl)phenyl]pentanamide is sourced from PubChem (CID 59341672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).