N-[2-[butyl-[2-[1-[4-[4-[2-[[(2-phenylacetyl)-propylamino]methyl]-1,3-thiazol-4-yl]phenyl]phenyl]prop-1-enylsulfanyl]prop-2-enyl]amino]-2-oxo-1-phenylethyl]cyclopropanecarboxamide

C49H54N4O3S2 — CID 123369455

IUPACN-[2-[butyl-[2-[1-[4-[4-[2-[[(2-phenylacetyl)-propylamino]methyl]-1,3-thiazol-4-yl]phenyl]phenyl]prop-1-enylsulfanyl]prop-2-enyl]amino]-2-oxo-1-phenylethyl]cyclopropanecarboxamide
SMILESC=C(CN(CCCC)C(=O)C(NC(=O)C1CC1)c1ccccc1)SC(=CC)c1ccc(-c2ccc(-c3csc(CN(CCC)C(=O)Cc4ccccc4)n3)cc2)cc1
InChIInChI=1S/C49H54N4O3S2/c1-5-8-30-53(49(56)47(41-17-13-10-14-18-41)51-48(55)42-27-28-42)32-35(4)58-44(7-3)40-25-21-38(22-26-40)37-19-23-39(24-20-37)43-34-57-45(50-43)33-52(29-6-2)46(54)31-36-15-11-9-12-16-36/h7,9-26,34,42,47H,4-6,8,27-33H2,1-3H3,(H,51,55)
InChIKeyNYPPFUHOCAIRHC-UHFFFAOYSA-N
MW811.13 g/mol
LogP10.96
Rot. Bonds20

About N-[2-[butyl-[2-[1-[4-[4-[2-[[(2-phenylacetyl)-propylamino]methyl]-1,3-thiazol-4-yl]phenyl]phenyl]prop-1-enylsulfanyl]prop-2-enyl]amino]-2-oxo-1-phenylethyl]cyclopropanecarboxamide

N-[2-[butyl-[2-[1-[4-[4-[2-[[(2-phenylacetyl)-propylamino]methyl]-1,3-thiazol-4-yl]phenyl]phenyl]prop-1-enylsulfanyl]prop-2-enyl]amino]-2-oxo-1-phenylethyl]cyclopropanecarboxamide (PubChem CID 123369455) has the molecular formula C49H54N4O3S2 and a molecular weight of 811.13 g/mol. Its IUPAC name is N-[2-[butyl-[2-[1-[4-[4-[2-[[(2-phenylacetyl)-propylamino]methyl]-1,3-thiazol-4-yl]phenyl]phenyl]prop-1-enylsulfanyl]prop-2-enyl]amino]-2-oxo-1-phenylethyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[butyl-[2-[1-[4-[4-[2-[[(2-phenylacetyl)-propylamino]methyl]-1,3-thiazol-4-yl]phenyl]phenyl]prop-1-enylsulfanyl]prop-2-enyl]amino]-2-oxo-1-phenylethyl]cyclopropanecarboxamide
PubChem CID123369455
Molecular FormulaC49H54N4O3S2
Molecular Weight811.13 g/mol
Exact Mass810.36
IUPAC NameN-[2-[butyl-[2-[1-[4-[4-[2-[[(2-phenylacetyl)-propylamino]methyl]-1,3-thiazol-4-yl]phenyl]phenyl]prop-1-enylsulfanyl]prop-2-enyl]amino]-2-oxo-1-phenylethyl]cyclopropanecarboxamide
SMILESC=C(CN(CCCC)C(=O)C(NC(=O)C1CC1)c1ccccc1)SC(=CC)c1ccc(-c2ccc(-c3csc(CN(CCC)C(=O)Cc4ccccc4)n3)cc2)cc1
InChIInChI=1S/C49H54N4O3S2/c1-5-8-30-53(49(56)47(41-17-13-10-14-18-41)51-48(55)42-27-28-42)32-35(4)58-44(7-3)40-25-21-38(22-26-40)37-19-23-39(24-20-37)43-34-57-45(50-43)33-52(29-6-2)46(54)31-36-15-11-9-12-16-36/h7,9-26,34,42,47H,4-6,8,27-33H2,1-3H3,(H,51,55)
InChIKeyNYPPFUHOCAIRHC-UHFFFAOYSA-N
XLogP10.96
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.13
LogP ≤ 510.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-[butyl-[2-[1-[4-[4-[2-[[(2-phenylacetyl)-propylamino]methyl]-1,3-thiazol-4-yl]phenyl]phenyl]prop-1-enylsulfanyl]prop-2-enyl]amino]-2-oxo-1-phenylethyl]cyclopropanecarboxamide with MolForge

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Related Compounds

N-[2-oxo-1-phenyl-2-[[5-[4-[4-[1-[3-[[2-phenyl-2-(3-piperidin-1-ylpropanoylamino)acetyl]-propylamino]prop-1-en-2-ylsulfanyl]prop-1-enyl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl-propylamino]ethyl]-3-piperidin-1-ylpropanamide
CID 123238006
N-[(1S)-2-oxo-1-phenyl-2-[[5-[4-[4-[2-[[(2-phenylacetyl)-propylamino]methyl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl-propylamino]ethyl]pentanamide
CID 138481710
2-phenyl-N-[[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl]-N-propylacetamide
CID 138481563
2-[benzyl-[[4-[4-[(4-heptan-4-ylphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid
CID 11295879
N-[(3S)-2-oxo-1-(4-phenyl-1,3-thiazol-2-yl)heptan-3-yl]benzamide
CID 157226633
N-[4-(dimethylamino)phenyl]-2-[(2-phenylacetyl)-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]propanamide
CID 43821002
N-benzyl-N-propyl-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetamide
CID 134059896
N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-2-phenylacetamide
CID 3309616
N-(3-aminopropyl)-N-benzyl-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide;dihydrochloride
CID 120648388
2-chloro-N-[4-(4-hexylphenyl)-1,3-thiazol-2-yl]-2-phenylacetamide
CID 3292314
N-[(1R)-2-[[5-[13-[2-[[methyl(propyl)amino]methyl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]cyclopentanecarboxamide
CID 134270200
methyl N-[(1R)-2-[[5-[4-[6-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]methyl-(2-methylprop-2-enyl)amino]-2-oxo-1-phenylethyl]carbamate
CID 129108017

Frequently Asked Questions

What is the IUPAC name of N-[2-[butyl-[2-[1-[4-[4-[2-[[(2-phenylacetyl)-propylamino]methyl]-1,3-thiazol-4-yl]phenyl]phenyl]prop-1-enylsulfanyl]prop-2-enyl]amino]-2-oxo-1-phenylethyl]cyclopropanecarboxamide?
The IUPAC name of N-[2-[butyl-[2-[1-[4-[4-[2-[[(2-phenylacetyl)-propylamino]methyl]-1,3-thiazol-4-yl]phenyl]phenyl]prop-1-enylsulfanyl]prop-2-enyl]amino]-2-oxo-1-phenylethyl]cyclopropanecarboxamide (CID 123369455) is N-[2-[butyl-[2-[1-[4-[4-[2-[[(2-phenylacetyl)-propylamino]methyl]-1,3-thiazol-4-yl]phenyl]phenyl]prop-1-enylsulfanyl]prop-2-enyl]amino]-2-oxo-1-phenylethyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-[butyl-[2-[1-[4-[4-[2-[[(2-phenylacetyl)-propylamino]methyl]-1,3-thiazol-4-yl]phenyl]phenyl]prop-1-enylsulfanyl]prop-2-enyl]amino]-2-oxo-1-phenylethyl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-[butyl-[2-[1-[4-[4-[2-[[(2-phenylacetyl)-propylamino]methyl]-1,3-thiazol-4-yl]phenyl]phenyl]prop-1-enylsulfanyl]prop-2-enyl]amino]-2-oxo-1-phenylethyl]cyclopropanecarboxamide is C=C(CN(CCCC)C(=O)C(NC(=O)C1CC1)c1ccccc1)SC(=CC)c1ccc(-c2ccc(-c3csc(CN(CCC)C(=O)Cc4ccccc4)n3)cc2)cc1.
What is the InChIKey of N-[2-[butyl-[2-[1-[4-[4-[2-[[(2-phenylacetyl)-propylamino]methyl]-1,3-thiazol-4-yl]phenyl]phenyl]prop-1-enylsulfanyl]prop-2-enyl]amino]-2-oxo-1-phenylethyl]cyclopropanecarboxamide?
The InChIKey is NYPPFUHOCAIRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H54N4O3S2/c1-5-8-30-53(49(56)47(41-17-13-10-14-18-41)51-48(55)42-27-28-42)32-35(4)58-44(7-3)40-25-21-38(22-26-40)37-19-23-39(24-20-37)43-34-57-45(50-43)33-52(29-6-2)46(54)31-36-15-11-9-12-16-36/h7,9-26,34,42,47H,4-6,8,27-33H2,1-3H3,(H,51,55).
What are the key properties of N-[2-[butyl-[2-[1-[4-[4-[2-[[(2-phenylacetyl)-propylamino]methyl]-1,3-thiazol-4-yl]phenyl]phenyl]prop-1-enylsulfanyl]prop-2-enyl]amino]-2-oxo-1-phenylethyl]cyclopropanecarboxamide?
N-[2-[butyl-[2-[1-[4-[4-[2-[[(2-phenylacetyl)-propylamino]methyl]-1,3-thiazol-4-yl]phenyl]phenyl]prop-1-enylsulfanyl]prop-2-enyl]amino]-2-oxo-1-phenylethyl]cyclopropanecarboxamide has a molecular weight of 811.13 g/mol, XLogP of 10.96, 20 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[butyl-[2-[1-[4-[4-[2-[[(2-phenylacetyl)-propylamino]methyl]-1,3-thiazol-4-yl]phenyl]phenyl]prop-1-enylsulfanyl]prop-2-enyl]amino]-2-oxo-1-phenylethyl]cyclopropanecarboxamide is sourced from PubChem (CID 123369455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).