N-[(2R,3S)-3-[4-[[(2S)-2-[1-benzothiophen-3-yl(formyl)amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide

C36H46FN5O4S — CID 155024583

IUPACN-[(2R,3S)-3-[4-[[(2S)-2-[1-benzothiophen-3-yl(formyl)amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@H](C2CCCCCC2)N(C=O)c2csc3ccccc23)c(F)c1
InChIInChI=1S/C36H46FN5O4S/c1-4-32(44)39-33(36(46)41-19-17-40(3)18-20-41)24(2)26-15-16-29(28(37)21-26)38-35(45)34(25-11-7-5-6-8-12-25)42(23-43)30-22-47-31-14-10-9-13-27(30)31/h9-10,13-16,21-25,33-34H,4-8,11-12,17-20H2,1-3H3,(H,38,45)(H,39,44)/t24-,33+,34-/m0/s1
InChIKeyCCQSMCXENABNFD-MITYIVFKSA-N
MW663.86 g/mol
LogP5.75
Rot. Bonds11

About N-[(2R,3S)-3-[4-[[(2S)-2-[1-benzothiophen-3-yl(formyl)amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide

N-[(2R,3S)-3-[4-[[(2S)-2-[1-benzothiophen-3-yl(formyl)amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide (PubChem CID 155024583) has the molecular formula C36H46FN5O4S and a molecular weight of 663.86 g/mol. Its IUPAC name is N-[(2R,3S)-3-[4-[[(2S)-2-[1-benzothiophen-3-yl(formyl)amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide.

Molecular Properties

Compound NameN-[(2R,3S)-3-[4-[[(2S)-2-[1-benzothiophen-3-yl(formyl)amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
PubChem CID155024583
Molecular FormulaC36H46FN5O4S
Molecular Weight663.86 g/mol
Exact Mass663.33
IUPAC NameN-[(2R,3S)-3-[4-[[(2S)-2-[1-benzothiophen-3-yl(formyl)amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@H](C2CCCCCC2)N(C=O)c2csc3ccccc23)c(F)c1
InChIInChI=1S/C36H46FN5O4S/c1-4-32(44)39-33(36(46)41-19-17-40(3)18-20-41)24(2)26-15-16-29(28(37)21-26)38-35(45)34(25-11-7-5-6-8-12-25)42(23-43)30-22-47-31-14-10-9-13-27(30)31/h9-10,13-16,21-25,33-34H,4-8,11-12,17-20H2,1-3H3,(H,38,45)(H,39,44)/t24-,33+,34-/m0/s1
InChIKeyCCQSMCXENABNFD-MITYIVFKSA-N
XLogP5.75
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.86
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[formyl-(2-propan-2-ylfuran-3-yl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
CID 155025000
N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[formyl-(3-propan-2-yl-1,2-oxazol-4-yl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
CID 155024994
N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazol-3-yl)-formylamino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
CID 155024949
N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2-(cyclopropylmethyl)pyrazol-3-yl]-formylamino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
CID 155024624
N-[(2R,3S)-3-[4-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
CID 154618258
N-[(2R,3S)-3-[3-fluoro-4-[[(2S)-2-[formyl-(3-propan-2-yl-1,2-oxazol-4-yl)amino]-2-(4-methylcyclohexyl)acetyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
CID 155024751
N-[3-[4-[[2-cycloheptyl-2-[[2,2-difluoro-2-(5-methylthiophen-3-yl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
CID 155024967
(2S)-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-N'-(2-propan-2-ylpyrazol-3-yl)propanediamide
CID 162691426
N-[1-cycloheptyl-2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylfuran-3-carboxamide
CID 155025003
N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[formyl-(2-propan-2-ylpyrazol-3-yl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide
CID 155024819
N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-1-benzothiophene-3-carboxamide
CID 155035276
(2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide
CID 161254586

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-3-[4-[[(2S)-2-[1-benzothiophen-3-yl(formyl)amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide?
The IUPAC name of N-[(2R,3S)-3-[4-[[(2S)-2-[1-benzothiophen-3-yl(formyl)amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide (CID 155024583) is N-[(2R,3S)-3-[4-[[(2S)-2-[1-benzothiophen-3-yl(formyl)amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide.
What is the SMILES notation for N-[(2R,3S)-3-[4-[[(2S)-2-[1-benzothiophen-3-yl(formyl)amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide?
The canonical SMILES for N-[(2R,3S)-3-[4-[[(2S)-2-[1-benzothiophen-3-yl(formyl)amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide is CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@H](C2CCCCCC2)N(C=O)c2csc3ccccc23)c(F)c1.
What is the InChIKey of N-[(2R,3S)-3-[4-[[(2S)-2-[1-benzothiophen-3-yl(formyl)amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide?
The InChIKey is CCQSMCXENABNFD-MITYIVFKSA-N. The full InChI is InChI=1S/C36H46FN5O4S/c1-4-32(44)39-33(36(46)41-19-17-40(3)18-20-41)24(2)26-15-16-29(28(37)21-26)38-35(45)34(25-11-7-5-6-8-12-25)42(23-43)30-22-47-31-14-10-9-13-27(30)31/h9-10,13-16,21-25,33-34H,4-8,11-12,17-20H2,1-3H3,(H,38,45)(H,39,44)/t24-,33+,34-/m0/s1.
What are the key properties of N-[(2R,3S)-3-[4-[[(2S)-2-[1-benzothiophen-3-yl(formyl)amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide?
N-[(2R,3S)-3-[4-[[(2S)-2-[1-benzothiophen-3-yl(formyl)amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide has a molecular weight of 663.86 g/mol, XLogP of 5.75, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-3-[4-[[(2S)-2-[1-benzothiophen-3-yl(formyl)amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide is sourced from PubChem (CID 155024583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).