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

C88H107F2N11O16S4 — CID 159826305

IUPACN-[(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
SMILESCS(=O)(=O)N1CCN(C(=O)[C@H](CCCN[C@@H]2C[C@H]2c2ccc(F)cc2)NC(=O)c2ccc(-c3ccccc3)cc2)CC1.CS(=O)(=O)N1CCN(C(=O)[C@H](CCCO)NC(=O)c2ccc(-c3ccccc3)cc2)CC1.CS(=O)(=O)OCCC[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)N1CCN(S(C)(=O)=O)CC1.N[C@@H]1C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C32H37FN4O4S.C24H31N3O7S2.C23H29N3O5S.C9H10FN/c1-42(40,41)37-20-18-36(19-21-37)32(39)29(8-5-17-34-30-22-28(30)25-13-15-27(33)16-14-25)35-31(38)26-11-9-24(10-12-26)23-6-3-2-4-7-23;1-35(30,31)27-16-14-26(15-17-27)24(29)22(9-6-18-34-36(2,32)33)25-23(28)21-12-10-20(11-13-21)19-7-4-3-5-8-19;1-32(30,31)26-15-13-25(14-16-26)23(29)21(8-5-17-27)24-22(28)20-11-9-19(10-12-20)18-6-3-2-4-7-18;10-7-3-1-6(2-4-7)8-5-9(8)11/h2-4,6-7,9-16,28-30,34H,5,8,17-22H2,1H3,(H,35,38);3-5,7-8,10-13,22H,6,9,14-18H2,1-2H3,(H,25,28);2-4,6-7,9-12,21,27H,5,8,13-17H2,1H3,(H,24,28);1-4,8-9H,5,11H2/t28-,29-,30+;22-;21-;8-,9+/m0000/s1
InChIKeyNMWMIIFDUVTDBG-ARTNSGDASA-N
MW1741.15 g/mol
LogP7.90
Rot. Bonds30

About 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

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 (PubChem CID 159826305) has the molecular formula C88H107F2N11O16S4 and a molecular weight of 1741.15 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID159826305
Molecular FormulaC88H107F2N11O16S4
Molecular Weight1741.15 g/mol
Exact Mass1739.67
IUPAC NameN-[(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
SMILESCS(=O)(=O)N1CCN(C(=O)[C@H](CCCN[C@@H]2C[C@H]2c2ccc(F)cc2)NC(=O)c2ccc(-c3ccccc3)cc2)CC1.CS(=O)(=O)N1CCN(C(=O)[C@H](CCCO)NC(=O)c2ccc(-c3ccccc3)cc2)CC1.CS(=O)(=O)OCCC[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)N1CCN(S(C)(=O)=O)CC1.N[C@@H]1C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C32H37FN4O4S.C24H31N3O7S2.C23H29N3O5S.C9H10FN/c1-42(40,41)37-20-18-36(19-21-37)32(39)29(8-5-17-34-30-22-28(30)25-13-15-27(33)16-14-25)35-31(38)26-11-9-24(10-12-26)23-6-3-2-4-7-23;1-35(30,31)27-16-14-26(15-17-27)24(29)22(9-6-18-34-36(2,32)33)25-23(28)21-12-10-20(11-13-21)19-7-4-3-5-8-19;1-32(30,31)26-15-13-25(14-16-26)23(29)21(8-5-17-27)24-22(28)20-11-9-19(10-12-20)18-6-3-2-4-7-18;10-7-3-1-6(2-4-7)8-5-9(8)11/h2-4,6-7,9-16,28-30,34H,5,8,17-22H2,1H3,(H,35,38);3-5,7-8,10-13,22H,6,9,14-18H2,1-2H3,(H,25,28);2-4,6-7,9-12,21,27H,5,8,13-17H2,1H3,(H,24,28);1-4,8-9H,5,11H2/t28-,29-,30+;22-;21-;8-,9+/m0000/s1
InChIKeyNMWMIIFDUVTDBG-ARTNSGDASA-N
XLogP7.90
TPSA362.02 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds30
Heavy Atoms121
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001741.15
LogP ≤ 57.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 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 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-[(2S)-6-[[(2S)-2-(4-methoxyphenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxohexan-2-yl]-4-phenylbenzamide
CID 129125107
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
4-fluoro-N-[5-hydroxy-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]benzamide
CID 123723921
N-[(2S)-3-[2-[[(2S)-2-(4-fluorophenyl)cyclopropyl]amino]ethoxy]-1-oxo-1-piperidin-1-ylpropan-2-yl]-4-phenylbenzamide
CID 129124917
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-[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)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-6-[[2-(4-fluorophenyl)cyclopropyl]amino]-1-oxohexan-2-yl]-4-(4-fluorophenyl)benzamide
CID 122488625
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
N-[(2S)-6-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-piperazin-1-ylhexan-2-yl]-4-phenylbenzamide
CID 122494470
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)-6-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxohexan-2-yl]-4-pyrimidin-2-ylbenzamide
CID 122460401
4-fluoro-N-[(2S)-7-[(2R)-2-(4-methylphenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxoheptan-2-yl]benzamide
CID 159046194

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CS(=O)(=O)N1CCN(C(=O)[C@H](CCCN[C@@H]2C[C@H]2c2ccc(F)cc2)NC(=O)c2ccc(-c3ccccc3)cc2)CC1.CS(=O)(=O)N1CCN(C(=O)[C@H](CCCO)NC(=O)c2ccc(-c3ccccc3)cc2)CC1.CS(=O)(=O)OCCC[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)N1CCN(S(C)(=O)=O)CC1.N[C@@H]1C[C@H]1c1ccc(F)cc1.
What is the InChIKey of 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?
The InChIKey is NMWMIIFDUVTDBG-ARTNSGDASA-N. The full InChI is InChI=1S/C32H37FN4O4S.C24H31N3O7S2.C23H29N3O5S.C9H10FN/c1-42(40,41)37-20-18-36(19-21-37)32(39)29(8-5-17-34-30-22-28(30)25-13-15-27(33)16-14-25)35-31(38)26-11-9-24(10-12-26)23-6-3-2-4-7-23;1-35(30,31)27-16-14-26(15-17-27)24(29)22(9-6-18-34-36(2,32)33)25-23(28)21-12-10-20(11-13-21)19-7-4-3-5-8-19;1-32(30,31)26-15-13-25(14-16-26)23(29)21(8-5-17-27)24-22(28)20-11-9-19(10-12-20)18-6-3-2-4-7-18;10-7-3-1-6(2-4-7)8-5-9(8)11/h2-4,6-7,9-16,28-30,34H,5,8,17-22H2,1H3,(H,35,38);3-5,7-8,10-13,22H,6,9,14-18H2,1-2H3,(H,25,28);2-4,6-7,9-12,21,27H,5,8,13-17H2,1H3,(H,24,28);1-4,8-9H,5,11H2/t28-,29-,30+;22-;21-;8-,9+/m0000/s1.
What are the key properties of 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?
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 has a molecular weight of 1741.15 g/mol, XLogP of 7.90, 30 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159826305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).