N-[(2S)-4-[[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonyl-3-oxopiperazin-1-yl)-1-oxobutan-2-yl]-6-methoxynaphthalene-2-carboxamide

C30H33FN4O6S — CID 156548911

IUPACN-[(2S)-4-[[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonyl-3-oxopiperazin-1-yl)-1-oxobutan-2-yl]-6-methoxynaphthalene-2-carboxamide
SMILESCOc1ccc2cc(C(=O)N[C@@H](CCN[C@H]3C[C@@H]3c3ccc(F)cc3)C(=O)N3CCN(S(C)(=O)=O)C(=O)C3)ccc2c1
InChIInChI=1S/C30H33FN4O6S/c1-41-24-10-7-20-15-22(4-3-21(20)16-24)29(37)33-26(30(38)34-13-14-35(28(36)18-34)42(2,39)40)11-12-32-27-17-25(27)19-5-8-23(31)9-6-19/h3-10,15-16,25-27,32H,11-14,17-18H2,1-2H3,(H,33,37)/t25-,26+,27+/m1/s1
InChIKeyIFSGGZVMMSGYRH-PVHODMMVSA-N
MW596.68 g/mol
LogP2.25
Rot. Bonds10

About N-[(2S)-4-[[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonyl-3-oxopiperazin-1-yl)-1-oxobutan-2-yl]-6-methoxynaphthalene-2-carboxamide

N-[(2S)-4-[[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonyl-3-oxopiperazin-1-yl)-1-oxobutan-2-yl]-6-methoxynaphthalene-2-carboxamide (PubChem CID 156548911) has the molecular formula C30H33FN4O6S and a molecular weight of 596.68 g/mol. Its IUPAC name is N-[(2S)-4-[[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonyl-3-oxopiperazin-1-yl)-1-oxobutan-2-yl]-6-methoxynaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-[[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonyl-3-oxopiperazin-1-yl)-1-oxobutan-2-yl]-6-methoxynaphthalene-2-carboxamide
PubChem CID156548911
Molecular FormulaC30H33FN4O6S
Molecular Weight596.68 g/mol
Exact Mass596.21
IUPAC NameN-[(2S)-4-[[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonyl-3-oxopiperazin-1-yl)-1-oxobutan-2-yl]-6-methoxynaphthalene-2-carboxamide
SMILESCOc1ccc2cc(C(=O)N[C@@H](CCN[C@H]3C[C@@H]3c3ccc(F)cc3)C(=O)N3CCN(S(C)(=O)=O)C(=O)C3)ccc2c1
InChIInChI=1S/C30H33FN4O6S/c1-41-24-10-7-20-15-22(4-3-21(20)16-24)29(37)33-26(30(38)34-13-14-35(28(36)18-34)42(2,39)40)11-12-32-27-17-25(27)19-5-8-23(31)9-6-19/h3-10,15-16,25-27,32H,11-14,17-18H2,1-2H3,(H,33,37)/t25-,26+,27+/m1/s1
InChIKeyIFSGGZVMMSGYRH-PVHODMMVSA-N
XLogP2.25
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.68
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(2S)-4-[[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonyl-3-oxopiperazin-1-yl)-1-oxobutan-2-yl]-6-methoxynaphthalene-2-carboxamide with MolForge

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Related Compounds

N-[(2S)-5-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylsulfonyl-3-oxopiperazin-1-yl)-1-oxopentan-2-yl]-6-methoxynaphthalene-2-carboxamide
CID 162096478
N-[4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methyl-3-oxopiperazin-1-yl)-1-oxobutan-2-yl]-4-phenylbenzamide
CID 122460669
N-[(2S)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]-4-(4-methylsulfonylphenyl)benzamide
CID 122460419
N-[(2S)-6-[[(2S)-2-(4-methoxyphenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxohexan-2-yl]-4-phenylbenzamide
CID 129125107
N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxobutan-2-yl]-4-(4-methylsulfonylphenyl)benzamide
CID 122488468
N-[(2S)-5-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(4-methoxyphenyl)benzamide
CID 161167727
N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxobutan-2-yl]-4-phenylbenzamide
CID 122488448
4-fluoro-N-[(2S)-7-[(2R)-2-(4-methoxyphenyl)cyclopropyl]-1-oxo-1-piperidin-1-ylheptan-2-yl]benzamide
CID 158741301
N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]-4-phenylbenzamide;N-[(2S)-5-hydroxy-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]-4-phenylbenzamide;[(4S)-5-(4-methylsulfonylpiperazin-1-yl)-5-oxo-4-[(4-phenylbenzoyl)amino]pentyl] methanesulfonate;trans-(1R,2S)-2-(4-fluorophenyl)cyclopropan-1-amine
CID 159826305
N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-fluorobenzamide
CID 122494497
N-[(2S)-1-(azetidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-cyanobenzamide
CID 122460524
N-[(2S)-5-[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methyl-3-oxopiperazin-1-yl)-1-oxopentan-2-yl]-4-phenylbenzamide
CID 147743921

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-[[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonyl-3-oxopiperazin-1-yl)-1-oxobutan-2-yl]-6-methoxynaphthalene-2-carboxamide?
The IUPAC name of N-[(2S)-4-[[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonyl-3-oxopiperazin-1-yl)-1-oxobutan-2-yl]-6-methoxynaphthalene-2-carboxamide (CID 156548911) is N-[(2S)-4-[[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonyl-3-oxopiperazin-1-yl)-1-oxobutan-2-yl]-6-methoxynaphthalene-2-carboxamide.
What is the SMILES notation for N-[(2S)-4-[[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonyl-3-oxopiperazin-1-yl)-1-oxobutan-2-yl]-6-methoxynaphthalene-2-carboxamide?
The canonical SMILES for N-[(2S)-4-[[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonyl-3-oxopiperazin-1-yl)-1-oxobutan-2-yl]-6-methoxynaphthalene-2-carboxamide is COc1ccc2cc(C(=O)N[C@@H](CCN[C@H]3C[C@@H]3c3ccc(F)cc3)C(=O)N3CCN(S(C)(=O)=O)C(=O)C3)ccc2c1.
What is the InChIKey of N-[(2S)-4-[[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonyl-3-oxopiperazin-1-yl)-1-oxobutan-2-yl]-6-methoxynaphthalene-2-carboxamide?
The InChIKey is IFSGGZVMMSGYRH-PVHODMMVSA-N. The full InChI is InChI=1S/C30H33FN4O6S/c1-41-24-10-7-20-15-22(4-3-21(20)16-24)29(37)33-26(30(38)34-13-14-35(28(36)18-34)42(2,39)40)11-12-32-27-17-25(27)19-5-8-23(31)9-6-19/h3-10,15-16,25-27,32H,11-14,17-18H2,1-2H3,(H,33,37)/t25-,26+,27+/m1/s1.
What are the key properties of N-[(2S)-4-[[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonyl-3-oxopiperazin-1-yl)-1-oxobutan-2-yl]-6-methoxynaphthalene-2-carboxamide?
N-[(2S)-4-[[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonyl-3-oxopiperazin-1-yl)-1-oxobutan-2-yl]-6-methoxynaphthalene-2-carboxamide has a molecular weight of 596.68 g/mol, XLogP of 2.25, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-[[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonyl-3-oxopiperazin-1-yl)-1-oxobutan-2-yl]-6-methoxynaphthalene-2-carboxamide is sourced from PubChem (CID 156548911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).