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

C47H51N5O3S2 — CID 138481710

IUPACN-[(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
SMILESCCCCC(=O)N[C@H](C(=O)N(CCC)Cc1ncc(-c2ccc(-c3ccc(-c4cnc(CN(CCC)C(=O)Cc5ccccc5)s4)cc3)cc2)s1)c1ccccc1
InChIInChI=1S/C47H51N5O3S2/c1-4-7-18-42(53)50-46(39-16-12-9-13-17-39)47(55)52(28-6-3)33-44-49-31-41(57-44)38-25-21-36(22-26-38)35-19-23-37(24-20-35)40-30-48-43(56-40)32-51(27-5-2)45(54)29-34-14-10-8-11-15-34/h8-17,19-26,30-31,46H,4-7,18,27-29,32-33H2,1-3H3,(H,50,53)/t46-/m0/s1
InChIKeyNJHSHFZOMKFNSA-DXQCBLCSSA-N
MW798.09 g/mol
LogP10.37
Rot. Bonds19

About 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

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 (PubChem CID 138481710) has the molecular formula C47H51N5O3S2 and a molecular weight of 798.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID138481710
Molecular FormulaC47H51N5O3S2
Molecular Weight798.09 g/mol
Exact Mass797.34
IUPAC NameN-[(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
SMILESCCCCC(=O)N[C@H](C(=O)N(CCC)Cc1ncc(-c2ccc(-c3ccc(-c4cnc(CN(CCC)C(=O)Cc5ccccc5)s4)cc3)cc2)s1)c1ccccc1
InChIInChI=1S/C47H51N5O3S2/c1-4-7-18-42(53)50-46(39-16-12-9-13-17-39)47(55)52(28-6-3)33-44-49-31-41(57-44)38-25-21-36(22-26-38)35-19-23-37(24-20-35)40-30-48-43(56-40)32-51(27-5-2)45(54)29-34-14-10-8-11-15-34/h8-17,19-26,30-31,46H,4-7,18,27-29,32-33H2,1-3H3,(H,50,53)/t46-/m0/s1
InChIKeyNJHSHFZOMKFNSA-DXQCBLCSSA-N
XLogP10.37
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.09
LogP ≤ 510.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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
N-[[5-[4-[4-[2-[[methyl(propyl)amino]methyl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl]-N-propylhexanamide
CID 138481732
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
N-[(1S)-2-(diethylamino)-2-oxo-1-phenylethyl]butanamide
CID 110287066
(2S)-2-(hexanoylamino)-2-phenylacetic acid
CID 28880777
N-(1,2-diphenylethyl)pentanamide
CID 134014505
3-[pentyl-(2-phenylacetyl)amino]propanoic acid
CID 82325109
2-methyl-3-[(2-phenylacetyl)-propylamino]propanoic acid
CID 82325138
N-[(3-aminophenyl)methyl]-2-phenyl-N-propylacetamide
CID 43459651
N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]butanamide
CID 58294283
3-[benzyl(pentanoyl)amino]propanoic acid
CID 82323494

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCC(=O)N[C@H](C(=O)N(CCC)Cc1ncc(-c2ccc(-c3ccc(-c4cnc(CN(CCC)C(=O)Cc5ccccc5)s4)cc3)cc2)s1)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is NJHSHFZOMKFNSA-DXQCBLCSSA-N. The full InChI is InChI=1S/C47H51N5O3S2/c1-4-7-18-42(53)50-46(39-16-12-9-13-17-39)47(55)52(28-6-3)33-44-49-31-41(57-44)38-25-21-36(22-26-38)35-19-23-37(24-20-35)40-30-48-43(56-40)32-51(27-5-2)45(54)29-34-14-10-8-11-15-34/h8-17,19-26,30-31,46H,4-7,18,27-29,32-33H2,1-3H3,(H,50,53)/t46-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 798.09 g/mol, XLogP of 10.37, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138481710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).