N'-[3-[1-[3-[4-[(2R)-1-[[5-[1-(3-benzoylphenyl)ethyl]-1H-pyrazol-3-yl]amino]propan-2-yl]benzoyl]phenyl]ethyl]-1-methylpyrazol-5-yl]morpholine-4-carboximidamide

C45H48N8O3 — CID 142039341

IUPACN'-[3-[1-[3-[4-[(2R)-1-[[5-[1-(3-benzoylphenyl)ethyl]-1H-pyrazol-3-yl]amino]propan-2-yl]benzoyl]phenyl]ethyl]-1-methylpyrazol-5-yl]morpholine-4-carboximidamide
SMILESCC(c1cccc(C(=O)c2ccc([C@@H](C)CNc3cc(C(C)c4cccc(C(=O)c5ccccc5)c4)[nH]n3)cc2)c1)c1cc(N=C(N)N2CCOCC2)n(C)n1
InChIInChI=1S/C45H48N8O3/c1-29(28-47-41-26-39(49-50-41)30(2)35-12-8-14-37(24-35)43(54)33-10-6-5-7-11-33)32-16-18-34(19-17-32)44(55)38-15-9-13-36(25-38)31(3)40-27-42(52(4)51-40)48-45(46)53-20-22-56-23-21-53/h5-19,24-27,29-31H,20-23,28H2,1-4H3,(H2,46,48)(H2,47,49,50)/t29-,30?,31?/m0/s1
InChIKeyLZZADRLDTMDHNV-LRBNCQHVSA-N
MW748.93 g/mol
LogP7.40
Rot. Bonds13

About N'-[3-[1-[3-[4-[(2R)-1-[[5-[1-(3-benzoylphenyl)ethyl]-1H-pyrazol-3-yl]amino]propan-2-yl]benzoyl]phenyl]ethyl]-1-methylpyrazol-5-yl]morpholine-4-carboximidamide

N'-[3-[1-[3-[4-[(2R)-1-[[5-[1-(3-benzoylphenyl)ethyl]-1H-pyrazol-3-yl]amino]propan-2-yl]benzoyl]phenyl]ethyl]-1-methylpyrazol-5-yl]morpholine-4-carboximidamide (PubChem CID 142039341) has the molecular formula C45H48N8O3 and a molecular weight of 748.93 g/mol. Its IUPAC name is N'-[3-[1-[3-[4-[(2R)-1-[[5-[1-(3-benzoylphenyl)ethyl]-1H-pyrazol-3-yl]amino]propan-2-yl]benzoyl]phenyl]ethyl]-1-methylpyrazol-5-yl]morpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-[3-[1-[3-[4-[(2R)-1-[[5-[1-(3-benzoylphenyl)ethyl]-1H-pyrazol-3-yl]amino]propan-2-yl]benzoyl]phenyl]ethyl]-1-methylpyrazol-5-yl]morpholine-4-carboximidamide
PubChem CID142039341
Molecular FormulaC45H48N8O3
Molecular Weight748.93 g/mol
Exact Mass748.38
IUPAC NameN'-[3-[1-[3-[4-[(2R)-1-[[5-[1-(3-benzoylphenyl)ethyl]-1H-pyrazol-3-yl]amino]propan-2-yl]benzoyl]phenyl]ethyl]-1-methylpyrazol-5-yl]morpholine-4-carboximidamide
SMILESCC(c1cccc(C(=O)c2ccc([C@@H](C)CNc3cc(C(C)c4cccc(C(=O)c5ccccc5)c4)[nH]n3)cc2)c1)c1cc(N=C(N)N2CCOCC2)n(C)n1
InChIInChI=1S/C45H48N8O3/c1-29(28-47-41-26-39(49-50-41)30(2)35-12-8-14-37(24-35)43(54)33-10-6-5-7-11-33)32-16-18-34(19-17-32)44(55)38-15-9-13-36(25-38)31(3)40-27-42(52(4)51-40)48-45(46)53-20-22-56-23-21-53/h5-19,24-27,29-31H,20-23,28H2,1-4H3,(H2,46,48)(H2,47,49,50)/t29-,30?,31?/m0/s1
InChIKeyLZZADRLDTMDHNV-LRBNCQHVSA-N
XLogP7.40
TPSA143.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.93
LogP ≤ 57.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[3-[1-[3-[4-[(2R)-1-[[5-[1-(3-benzoylphenyl)ethyl]-1H-pyrazol-3-yl]amino]propan-2-yl]benzoyl]phenyl]ethyl]-1-methylpyrazol-5-yl]morpholine-4-carboximidamide?
The IUPAC name of N'-[3-[1-[3-[4-[(2R)-1-[[5-[1-(3-benzoylphenyl)ethyl]-1H-pyrazol-3-yl]amino]propan-2-yl]benzoyl]phenyl]ethyl]-1-methylpyrazol-5-yl]morpholine-4-carboximidamide (CID 142039341) is N'-[3-[1-[3-[4-[(2R)-1-[[5-[1-(3-benzoylphenyl)ethyl]-1H-pyrazol-3-yl]amino]propan-2-yl]benzoyl]phenyl]ethyl]-1-methylpyrazol-5-yl]morpholine-4-carboximidamide.
What is the SMILES notation for N'-[3-[1-[3-[4-[(2R)-1-[[5-[1-(3-benzoylphenyl)ethyl]-1H-pyrazol-3-yl]amino]propan-2-yl]benzoyl]phenyl]ethyl]-1-methylpyrazol-5-yl]morpholine-4-carboximidamide?
The canonical SMILES for N'-[3-[1-[3-[4-[(2R)-1-[[5-[1-(3-benzoylphenyl)ethyl]-1H-pyrazol-3-yl]amino]propan-2-yl]benzoyl]phenyl]ethyl]-1-methylpyrazol-5-yl]morpholine-4-carboximidamide is CC(c1cccc(C(=O)c2ccc([C@@H](C)CNc3cc(C(C)c4cccc(C(=O)c5ccccc5)c4)[nH]n3)cc2)c1)c1cc(N=C(N)N2CCOCC2)n(C)n1.
What is the InChIKey of N'-[3-[1-[3-[4-[(2R)-1-[[5-[1-(3-benzoylphenyl)ethyl]-1H-pyrazol-3-yl]amino]propan-2-yl]benzoyl]phenyl]ethyl]-1-methylpyrazol-5-yl]morpholine-4-carboximidamide?
The InChIKey is LZZADRLDTMDHNV-LRBNCQHVSA-N. The full InChI is InChI=1S/C45H48N8O3/c1-29(28-47-41-26-39(49-50-41)30(2)35-12-8-14-37(24-35)43(54)33-10-6-5-7-11-33)32-16-18-34(19-17-32)44(55)38-15-9-13-36(25-38)31(3)40-27-42(52(4)51-40)48-45(46)53-20-22-56-23-21-53/h5-19,24-27,29-31H,20-23,28H2,1-4H3,(H2,46,48)(H2,47,49,50)/t29-,30?,31?/m0/s1.
What are the key properties of N'-[3-[1-[3-[4-[(2R)-1-[[5-[1-(3-benzoylphenyl)ethyl]-1H-pyrazol-3-yl]amino]propan-2-yl]benzoyl]phenyl]ethyl]-1-methylpyrazol-5-yl]morpholine-4-carboximidamide?
N'-[3-[1-[3-[4-[(2R)-1-[[5-[1-(3-benzoylphenyl)ethyl]-1H-pyrazol-3-yl]amino]propan-2-yl]benzoyl]phenyl]ethyl]-1-methylpyrazol-5-yl]morpholine-4-carboximidamide has a molecular weight of 748.93 g/mol, XLogP of 7.40, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[1-[3-[4-[(2R)-1-[[5-[1-(3-benzoylphenyl)ethyl]-1H-pyrazol-3-yl]amino]propan-2-yl]benzoyl]phenyl]ethyl]-1-methylpyrazol-5-yl]morpholine-4-carboximidamide is sourced from PubChem (CID 142039341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).