N-[5-[1-[1-[1-(3-acetamido-3-phenylpropyl)-5-methylpyrrolidin-2-yl]propan-2-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-5-oxopentyl]-3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]propanamide

C49H78N8O7 — CID 176953799

IUPACN-[5-[1-[1-[1-(3-acetamido-3-phenylpropyl)-5-methylpyrrolidin-2-yl]propan-2-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-5-oxopentyl]-3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]propanamide
SMILESC#CCOCCOCCOCCOCCN1CCN(CCC(=O)NCCCCC(=O)N2CCc3c(nc(C)n3C(C)CC3CCC(C)N3CCC(NC(C)=O)c3ccccc3)C2)CC1
InChIInChI=1S/C49H78N8O7/c1-6-29-61-31-33-63-35-36-64-34-32-62-30-28-54-26-24-53(25-27-54)21-19-48(59)50-20-11-10-14-49(60)55-22-18-47-46(38-55)51-41(4)57(47)40(3)37-44-16-15-39(2)56(44)23-17-45(52-42(5)58)43-12-8-7-9-13-43/h1,7-9,12-13,39-40,44-45H,10-11,14-38H2,2-5H3,(H,50,59)(H,52,58)
InChIKeyWSXYFAGMTWSTQO-UHFFFAOYSA-N
MW891.21 g/mol
LogP4.14
Rot. Bonds29

About N-[5-[1-[1-[1-(3-acetamido-3-phenylpropyl)-5-methylpyrrolidin-2-yl]propan-2-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-5-oxopentyl]-3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]propanamide

N-[5-[1-[1-[1-(3-acetamido-3-phenylpropyl)-5-methylpyrrolidin-2-yl]propan-2-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-5-oxopentyl]-3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]propanamide (PubChem CID 176953799) has the molecular formula C49H78N8O7 and a molecular weight of 891.21 g/mol. Its IUPAC name is N-[5-[1-[1-[1-(3-acetamido-3-phenylpropyl)-5-methylpyrrolidin-2-yl]propan-2-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-5-oxopentyl]-3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-[5-[1-[1-[1-(3-acetamido-3-phenylpropyl)-5-methylpyrrolidin-2-yl]propan-2-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-5-oxopentyl]-3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]propanamide
PubChem CID176953799
Molecular FormulaC49H78N8O7
Molecular Weight891.21 g/mol
Exact Mass890.60
IUPAC NameN-[5-[1-[1-[1-(3-acetamido-3-phenylpropyl)-5-methylpyrrolidin-2-yl]propan-2-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-5-oxopentyl]-3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]propanamide
SMILESC#CCOCCOCCOCCOCCN1CCN(CCC(=O)NCCCCC(=O)N2CCc3c(nc(C)n3C(C)CC3CCC(C)N3CCC(NC(C)=O)c3ccccc3)C2)CC1
InChIInChI=1S/C49H78N8O7/c1-6-29-61-31-33-63-35-36-64-34-32-62-30-28-54-26-24-53(25-27-54)21-19-48(59)50-20-11-10-14-49(60)55-22-18-47-46(38-55)51-41(4)57(47)40(3)37-44-16-15-39(2)56(44)23-17-45(52-42(5)58)43-12-8-7-9-13-43/h1,7-9,12-13,39-40,44-45H,10-11,14-38H2,2-5H3,(H,50,59)(H,52,58)
InChIKeyWSXYFAGMTWSTQO-UHFFFAOYSA-N
XLogP4.14
TPSA142.97 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds29
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.21
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[1-[1-[1-(3-acetamido-3-phenylpropyl)-5-methylpyrrolidin-2-yl]propan-2-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-5-oxopentyl]-3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]propanamide?
The IUPAC name of N-[5-[1-[1-[1-(3-acetamido-3-phenylpropyl)-5-methylpyrrolidin-2-yl]propan-2-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-5-oxopentyl]-3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]propanamide (CID 176953799) is N-[5-[1-[1-[1-(3-acetamido-3-phenylpropyl)-5-methylpyrrolidin-2-yl]propan-2-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-5-oxopentyl]-3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]propanamide.
What is the SMILES notation for N-[5-[1-[1-[1-(3-acetamido-3-phenylpropyl)-5-methylpyrrolidin-2-yl]propan-2-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-5-oxopentyl]-3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]propanamide?
The canonical SMILES for N-[5-[1-[1-[1-(3-acetamido-3-phenylpropyl)-5-methylpyrrolidin-2-yl]propan-2-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-5-oxopentyl]-3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]propanamide is C#CCOCCOCCOCCOCCN1CCN(CCC(=O)NCCCCC(=O)N2CCc3c(nc(C)n3C(C)CC3CCC(C)N3CCC(NC(C)=O)c3ccccc3)C2)CC1.
What is the InChIKey of N-[5-[1-[1-[1-(3-acetamido-3-phenylpropyl)-5-methylpyrrolidin-2-yl]propan-2-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-5-oxopentyl]-3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]propanamide?
The InChIKey is WSXYFAGMTWSTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H78N8O7/c1-6-29-61-31-33-63-35-36-64-34-32-62-30-28-54-26-24-53(25-27-54)21-19-48(59)50-20-11-10-14-49(60)55-22-18-47-46(38-55)51-41(4)57(47)40(3)37-44-16-15-39(2)56(44)23-17-45(52-42(5)58)43-12-8-7-9-13-43/h1,7-9,12-13,39-40,44-45H,10-11,14-38H2,2-5H3,(H,50,59)(H,52,58).
What are the key properties of N-[5-[1-[1-[1-(3-acetamido-3-phenylpropyl)-5-methylpyrrolidin-2-yl]propan-2-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-5-oxopentyl]-3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]propanamide?
N-[5-[1-[1-[1-(3-acetamido-3-phenylpropyl)-5-methylpyrrolidin-2-yl]propan-2-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-5-oxopentyl]-3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]propanamide has a molecular weight of 891.21 g/mol, XLogP of 4.14, 29 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-[1-[1-(3-acetamido-3-phenylpropyl)-5-methylpyrrolidin-2-yl]propan-2-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-5-oxopentyl]-3-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]propanamide is sourced from PubChem (CID 176953799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).