N-[2-[[(2S)-4-[[(3-cyclobutyl-4-ethoxyphenyl)-methylphosphanyl]sulfanyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-[(3-fluorophenyl)methylamino]acetamide;ethane;2-methylpropane

C44H68FN4O4PS — CID 142007471

IUPACN-[2-[[(2S)-4-[[(3-cyclobutyl-4-ethoxyphenyl)-methylphosphanyl]sulfanyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-[(3-fluorophenyl)methylamino]acetamide;ethane;2-methylpropane
SMILESCC.CC(C)C.CCOc1ccc(P(C)SN(CC(C)C)CC(O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNCc2cccc(F)c2)cc1C1CCC1
InChIInChI=1S/C38H52FN4O4PS.C4H10.C2H6/c1-5-47-36-18-17-32(21-33(36)30-14-10-15-30)48(4)49-43(25-27(2)3)26-35(44)34(20-28-11-7-6-8-12-28)42-38(46)24-41-37(45)23-40-22-29-13-9-16-31(39)19-29;1-4(2)3;1-2/h6-9,11-13,16-19,21,27,30,34-35,40,44H,5,10,14-15,20,22-26H2,1-4H3,(H,41,45)(H,42,46);4H,1-3H3;1-2H3/t34-,35?,48?;;/m0../s1
InChIKeyQVBUGJCVGIFXSY-UHEQAFRASA-N
MW799.09 g/mol
LogP8.43
Rot. Bonds20

About N-[2-[[(2S)-4-[[(3-cyclobutyl-4-ethoxyphenyl)-methylphosphanyl]sulfanyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-[(3-fluorophenyl)methylamino]acetamide;ethane;2-methylpropane

N-[2-[[(2S)-4-[[(3-cyclobutyl-4-ethoxyphenyl)-methylphosphanyl]sulfanyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-[(3-fluorophenyl)methylamino]acetamide;ethane;2-methylpropane (PubChem CID 142007471) has the molecular formula C44H68FN4O4PS and a molecular weight of 799.09 g/mol. Its IUPAC name is N-[2-[[(2S)-4-[[(3-cyclobutyl-4-ethoxyphenyl)-methylphosphanyl]sulfanyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-[(3-fluorophenyl)methylamino]acetamide;ethane;2-methylpropane.

Molecular Properties

Compound NameN-[2-[[(2S)-4-[[(3-cyclobutyl-4-ethoxyphenyl)-methylphosphanyl]sulfanyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-[(3-fluorophenyl)methylamino]acetamide;ethane;2-methylpropane
PubChem CID142007471
Molecular FormulaC44H68FN4O4PS
Molecular Weight799.09 g/mol
Exact Mass798.47
IUPAC NameN-[2-[[(2S)-4-[[(3-cyclobutyl-4-ethoxyphenyl)-methylphosphanyl]sulfanyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-[(3-fluorophenyl)methylamino]acetamide;ethane;2-methylpropane
SMILESCC.CC(C)C.CCOc1ccc(P(C)SN(CC(C)C)CC(O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNCc2cccc(F)c2)cc1C1CCC1
InChIInChI=1S/C38H52FN4O4PS.C4H10.C2H6/c1-5-47-36-18-17-32(21-33(36)30-14-10-15-30)48(4)49-43(25-27(2)3)26-35(44)34(20-28-11-7-6-8-12-28)42-38(46)24-41-37(45)23-40-22-29-13-9-16-31(39)19-29;1-4(2)3;1-2/h6-9,11-13,16-19,21,27,30,34-35,40,44H,5,10,14-15,20,22-26H2,1-4H3,(H,41,45)(H,42,46);4H,1-3H3;1-2H3/t34-,35?,48?;;/m0../s1
InChIKeyQVBUGJCVGIFXSY-UHEQAFRASA-N
XLogP8.43
TPSA102.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.09
LogP ≤ 58.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[2-[[(2S)-4-[[(3-cyclobutyl-4-ethoxyphenyl)-methylphosphanyl]sulfanyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-[(3-fluorophenyl)methylamino]acetamide;ethane;2-methylpropane 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-[[4-[[(3E,5E)-6-aminohepta-1,3,5-trien-4-yl]sulfanyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-[(3-fluorophenyl)methylamino]acetamide;2-methylpropane
CID 142109181
N-[2-[[4-[[(1E,6E)-6-aminoocta-1,4,6-trienyl]sulfanyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-[(3-phosphanylphenyl)methylamino]acetamide;ethane;2-methylpropane
CID 142109183
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(4-ethoxyphenyl)acetamide
CID 21086530
2-[[2-[(3-fluorophenyl)methylamino]acetyl]amino]-N-[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide
CID 21337029
(2S)-2-[[2-[(3-fluorophenyl)methylamino]acetyl]amino]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide
CID 87193381
ethane;2-[[2-(3-fluorophenoxy)acetyl]amino]-N-[3-hydroxy-4-(3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-phenylbutan-2-yl]acetamide;N-methylformamide;2-methylsulfinylpropane
CID 142142434
N-[2-[cyclopropyl(2-methylpropyl)amino]-2-oxoethyl]-2-(3-fluorophenyl)acetamide
CID 71876568
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(3-fluorophenyl)acetamide
CID 26120183
[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-fluorophenyl)methylamino]-3-hydroxybutan-2-yl]carbamic acid
CID 69445746
4-tert-butyl-N-[2-[[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-2-oxoethyl]benzamide
CID 58966657
N-[2-[[2-(dimethylamino)-3-phenylpropyl]amino]-2-oxoethyl]-2-(3-fluorophenyl)acetamide
CID 55787160
N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-2-(3-fluorophenyl)acetamide
CID 9437325

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-4-[[(3-cyclobutyl-4-ethoxyphenyl)-methylphosphanyl]sulfanyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-[(3-fluorophenyl)methylamino]acetamide;ethane;2-methylpropane?
The IUPAC name of N-[2-[[(2S)-4-[[(3-cyclobutyl-4-ethoxyphenyl)-methylphosphanyl]sulfanyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-[(3-fluorophenyl)methylamino]acetamide;ethane;2-methylpropane (CID 142007471) is N-[2-[[(2S)-4-[[(3-cyclobutyl-4-ethoxyphenyl)-methylphosphanyl]sulfanyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-[(3-fluorophenyl)methylamino]acetamide;ethane;2-methylpropane.
What is the SMILES notation for N-[2-[[(2S)-4-[[(3-cyclobutyl-4-ethoxyphenyl)-methylphosphanyl]sulfanyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-[(3-fluorophenyl)methylamino]acetamide;ethane;2-methylpropane?
The canonical SMILES for N-[2-[[(2S)-4-[[(3-cyclobutyl-4-ethoxyphenyl)-methylphosphanyl]sulfanyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-[(3-fluorophenyl)methylamino]acetamide;ethane;2-methylpropane is CC.CC(C)C.CCOc1ccc(P(C)SN(CC(C)C)CC(O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNCc2cccc(F)c2)cc1C1CCC1.
What is the InChIKey of N-[2-[[(2S)-4-[[(3-cyclobutyl-4-ethoxyphenyl)-methylphosphanyl]sulfanyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-[(3-fluorophenyl)methylamino]acetamide;ethane;2-methylpropane?
The InChIKey is QVBUGJCVGIFXSY-UHEQAFRASA-N. The full InChI is InChI=1S/C38H52FN4O4PS.C4H10.C2H6/c1-5-47-36-18-17-32(21-33(36)30-14-10-15-30)48(4)49-43(25-27(2)3)26-35(44)34(20-28-11-7-6-8-12-28)42-38(46)24-41-37(45)23-40-22-29-13-9-16-31(39)19-29;1-4(2)3;1-2/h6-9,11-13,16-19,21,27,30,34-35,40,44H,5,10,14-15,20,22-26H2,1-4H3,(H,41,45)(H,42,46);4H,1-3H3;1-2H3/t34-,35?,48?;;/m0../s1.
What are the key properties of N-[2-[[(2S)-4-[[(3-cyclobutyl-4-ethoxyphenyl)-methylphosphanyl]sulfanyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-[(3-fluorophenyl)methylamino]acetamide;ethane;2-methylpropane?
N-[2-[[(2S)-4-[[(3-cyclobutyl-4-ethoxyphenyl)-methylphosphanyl]sulfanyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-[(3-fluorophenyl)methylamino]acetamide;ethane;2-methylpropane has a molecular weight of 799.09 g/mol, XLogP of 8.43, 20 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2S)-4-[[(3-cyclobutyl-4-ethoxyphenyl)-methylphosphanyl]sulfanyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-[(3-fluorophenyl)methylamino]acetamide;ethane;2-methylpropane is sourced from PubChem (CID 142007471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).