N-[[4-[[[2-[3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]phenyl]methyl]-2,2-diphenylacetamide

C46H49N5O3 — CID 58651439

IUPACN-[[4-[[[2-[3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]phenyl]methyl]-2,2-diphenylacetamide
SMILESCc1ccc(C)n1-c1ccc([C@@H](O)CN[C@H](C)Cc2cccc(CC(=O)NCc3ccc(CNC(=O)C(c4ccccc4)c4ccccc4)cc3)c2)cn1
InChIInChI=1S/C46H49N5O3/c1-32(47-31-42(52)41-23-24-43(48-30-41)51-33(2)17-18-34(51)3)25-37-11-10-12-38(26-37)27-44(53)49-28-35-19-21-36(22-20-35)29-50-46(54)45(39-13-6-4-7-14-39)40-15-8-5-9-16-40/h4-24,26,30,32,42,45,47,52H,25,27-29,31H2,1-3H3,(H,49,53)(H,50,54)/t32-,42+/m1/s1
InChIKeyNCVWGMJFPNZGJE-JQFVALKYSA-N
MW719.93 g/mol
LogP7.05
Rot. Bonds16

About N-[[4-[[[2-[3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]phenyl]methyl]-2,2-diphenylacetamide

N-[[4-[[[2-[3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]phenyl]methyl]-2,2-diphenylacetamide (PubChem CID 58651439) has the molecular formula C46H49N5O3 and a molecular weight of 719.93 g/mol. Its IUPAC name is N-[[4-[[[2-[3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]phenyl]methyl]-2,2-diphenylacetamide.

Molecular Properties

Compound NameN-[[4-[[[2-[3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]phenyl]methyl]-2,2-diphenylacetamide
PubChem CID58651439
Molecular FormulaC46H49N5O3
Molecular Weight719.93 g/mol
Exact Mass719.38
IUPAC NameN-[[4-[[[2-[3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]phenyl]methyl]-2,2-diphenylacetamide
SMILESCc1ccc(C)n1-c1ccc([C@@H](O)CN[C@H](C)Cc2cccc(CC(=O)NCc3ccc(CNC(=O)C(c4ccccc4)c4ccccc4)cc3)c2)cn1
InChIInChI=1S/C46H49N5O3/c1-32(47-31-42(52)41-23-24-43(48-30-41)51-33(2)17-18-34(51)3)25-37-11-10-12-38(26-37)27-44(53)49-28-35-19-21-36(22-20-35)29-50-46(54)45(39-13-6-4-7-14-39)40-15-8-5-9-16-40/h4-24,26,30,32,42,45,47,52H,25,27-29,31H2,1-3H3,(H,49,53)(H,50,54)/t32-,42+/m1/s1
InChIKeyNCVWGMJFPNZGJE-JQFVALKYSA-N
XLogP7.05
TPSA108.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.93
LogP ≤ 57.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Analyze N-[[4-[[[2-[3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]phenyl]methyl]-2,2-diphenylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[[[2-[3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]phenyl]methyl]-2,2-diphenylacetamide?
The IUPAC name of N-[[4-[[[2-[3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]phenyl]methyl]-2,2-diphenylacetamide (CID 58651439) is N-[[4-[[[2-[3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]phenyl]methyl]-2,2-diphenylacetamide.
What is the SMILES notation for N-[[4-[[[2-[3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]phenyl]methyl]-2,2-diphenylacetamide?
The canonical SMILES for N-[[4-[[[2-[3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]phenyl]methyl]-2,2-diphenylacetamide is Cc1ccc(C)n1-c1ccc([C@@H](O)CN[C@H](C)Cc2cccc(CC(=O)NCc3ccc(CNC(=O)C(c4ccccc4)c4ccccc4)cc3)c2)cn1.
What is the InChIKey of N-[[4-[[[2-[3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]phenyl]methyl]-2,2-diphenylacetamide?
The InChIKey is NCVWGMJFPNZGJE-JQFVALKYSA-N. The full InChI is InChI=1S/C46H49N5O3/c1-32(47-31-42(52)41-23-24-43(48-30-41)51-33(2)17-18-34(51)3)25-37-11-10-12-38(26-37)27-44(53)49-28-35-19-21-36(22-20-35)29-50-46(54)45(39-13-6-4-7-14-39)40-15-8-5-9-16-40/h4-24,26,30,32,42,45,47,52H,25,27-29,31H2,1-3H3,(H,49,53)(H,50,54)/t32-,42+/m1/s1.
What are the key properties of N-[[4-[[[2-[3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]phenyl]methyl]-2,2-diphenylacetamide?
N-[[4-[[[2-[3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]phenyl]methyl]-2,2-diphenylacetamide has a molecular weight of 719.93 g/mol, XLogP of 7.05, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[[2-[3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]phenyl]methyl]-2,2-diphenylacetamide is sourced from PubChem (CID 58651439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).