tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]carbamate;tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]carbamate;chlorozinc(1+);methane;2-methanidyl-2-methylpropane

C59H84ClF4IN4O8Zn — CID 159365247

IUPACtert-butyl N-[(3R)-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]carbamate;tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]carbamate;chlorozinc(1+);methane;2-methanidyl-2-methylpropane
SMILESC.CC(C)(C)Cc1ccc2c(c1)C(NC[C@@H](O)C(Cc1cc(F)cc(F)c1)NC(=O)OC(C)(C)C)CCO2.CC(C)(C)OC(=O)NC(Cc1cc(F)cc(F)c1)[C@H](O)CNC1CCOc2ccc(I)cc21.Cl[Zn+].[CH2-]C(C)(C)C
InChIInChI=1S/C29H40F2N2O4.C24H29F2IN2O4.C5H11.CH4.ClH.Zn/c1-28(2,3)16-18-7-8-26-22(13-18)23(9-10-36-26)32-17-25(34)24(33-27(35)37-29(4,5)6)14-19-11-20(30)15-21(31)12-19;1-24(2,3)33-23(31)29-20(10-14-8-15(25)11-16(26)9-14)21(30)13-28-19-6-7-32-22-5-4-17(27)12-18(19)22;1-5(2,3)4;;;/h7-8,11-13,15,23-25,32,34H,9-10,14,16-17H2,1-6H3,(H,33,35);4-5,8-9,11-12,19-21,28,30H,6-7,10,13H2,1-3H3,(H,29,31);1H2,2-4H3;1H4;1H;/q;;-1;;;+2/p-1/t23?,24?,25-;19?,20?,21-;;;;/m11..../s1
InChIKeyLJAUCBCPJAOMRA-BANICWOUSA-M
MW1281.08 g/mol
LogP13.13
Rot. Bonds15

About tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]carbamate;tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]carbamate;chlorozinc(1+);methane;2-methanidyl-2-methylpropane

tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]carbamate;tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]carbamate;chlorozinc(1+);methane;2-methanidyl-2-methylpropane (PubChem CID 159365247) has the molecular formula C59H84ClF4IN4O8Zn and a molecular weight of 1281.08 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]carbamate;tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]carbamate;chlorozinc(1+);methane;2-methanidyl-2-methylpropane.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]carbamate;tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]carbamate;chlorozinc(1+);methane;2-methanidyl-2-methylpropane
PubChem CID159365247
Molecular FormulaC59H84ClF4IN4O8Zn
Molecular Weight1281.08 g/mol
Exact Mass1278.42
IUPAC Nametert-butyl N-[(3R)-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]carbamate;tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]carbamate;chlorozinc(1+);methane;2-methanidyl-2-methylpropane
SMILESC.CC(C)(C)Cc1ccc2c(c1)C(NC[C@@H](O)C(Cc1cc(F)cc(F)c1)NC(=O)OC(C)(C)C)CCO2.CC(C)(C)OC(=O)NC(Cc1cc(F)cc(F)c1)[C@H](O)CNC1CCOc2ccc(I)cc21.Cl[Zn+].[CH2-]C(C)(C)C
InChIInChI=1S/C29H40F2N2O4.C24H29F2IN2O4.C5H11.CH4.ClH.Zn/c1-28(2,3)16-18-7-8-26-22(13-18)23(9-10-36-26)32-17-25(34)24(33-27(35)37-29(4,5)6)14-19-11-20(30)15-21(31)12-19;1-24(2,3)33-23(31)29-20(10-14-8-15(25)11-16(26)9-14)21(30)13-28-19-6-7-32-22-5-4-17(27)12-18(19)22;1-5(2,3)4;;;/h7-8,11-13,15,23-25,32,34H,9-10,14,16-17H2,1-6H3,(H,33,35);4-5,8-9,11-12,19-21,28,30H,6-7,10,13H2,1-3H3,(H,29,31);1H2,2-4H3;1H4;1H;/q;;-1;;;+2/p-1/t23?,24?,25-;19?,20?,21-;;;;/m11..../s1
InChIKeyLJAUCBCPJAOMRA-BANICWOUSA-M
XLogP13.13
TPSA159.64 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001281.08
LogP ≤ 513.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]carbamate;tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]carbamate;chlorozinc(1+);methane;2-methanidyl-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

tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]carbamate
CID 59129137
N-[(3R)-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 59129130
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(4R)-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]-2-fluoroacetamide
CID 69471488
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(6-ethyl-3,4-dihydro-2H-chromen-4-yl)amino]-3-hydroxybutan-2-yl]-N'-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]butanediamide
CID 87848968
tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(7-iodo-1,2,3,4-tetrahydronaphthalen-1-yl)amino]butan-2-yl]carbamate
CID 59692153
N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-1-(3-fluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 68536170
N-[(2S,3R)-4-[[(4S)-6-(3,3-difluoro-2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 71814504
(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(4S)-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-ol
CID 59599357
tert-butyl N-[1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-1-oxo-3,4-dihydro-2H-thiochromen-4-yl]amino]-3-hydroxybutan-2-yl]carbamate
CID 143107694
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-6-ethyl-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 10319857
methyl (2R)-3-[(4S)-4-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoate
CID 150555067
N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]-2-phenylacetamide
CID 11156931

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]carbamate;tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]carbamate;chlorozinc(1+);methane;2-methanidyl-2-methylpropane?
The IUPAC name of tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]carbamate;tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]carbamate;chlorozinc(1+);methane;2-methanidyl-2-methylpropane (CID 159365247) is tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]carbamate;tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]carbamate;chlorozinc(1+);methane;2-methanidyl-2-methylpropane.
What is the SMILES notation for tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]carbamate;tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]carbamate;chlorozinc(1+);methane;2-methanidyl-2-methylpropane?
The canonical SMILES for tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]carbamate;tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]carbamate;chlorozinc(1+);methane;2-methanidyl-2-methylpropane is C.CC(C)(C)Cc1ccc2c(c1)C(NC[C@@H](O)C(Cc1cc(F)cc(F)c1)NC(=O)OC(C)(C)C)CCO2.CC(C)(C)OC(=O)NC(Cc1cc(F)cc(F)c1)[C@H](O)CNC1CCOc2ccc(I)cc21.Cl[Zn+].[CH2-]C(C)(C)C.
What is the InChIKey of tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]carbamate;tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]carbamate;chlorozinc(1+);methane;2-methanidyl-2-methylpropane?
The InChIKey is LJAUCBCPJAOMRA-BANICWOUSA-M. The full InChI is InChI=1S/C29H40F2N2O4.C24H29F2IN2O4.C5H11.CH4.ClH.Zn/c1-28(2,3)16-18-7-8-26-22(13-18)23(9-10-36-26)32-17-25(34)24(33-27(35)37-29(4,5)6)14-19-11-20(30)15-21(31)12-19;1-24(2,3)33-23(31)29-20(10-14-8-15(25)11-16(26)9-14)21(30)13-28-19-6-7-32-22-5-4-17(27)12-18(19)22;1-5(2,3)4;;;/h7-8,11-13,15,23-25,32,34H,9-10,14,16-17H2,1-6H3,(H,33,35);4-5,8-9,11-12,19-21,28,30H,6-7,10,13H2,1-3H3,(H,29,31);1H2,2-4H3;1H4;1H;/q;;-1;;;+2/p-1/t23?,24?,25-;19?,20?,21-;;;;/m11..../s1.
What are the key properties of tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]carbamate;tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]carbamate;chlorozinc(1+);methane;2-methanidyl-2-methylpropane?
tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]carbamate;tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]carbamate;chlorozinc(1+);methane;2-methanidyl-2-methylpropane has a molecular weight of 1281.08 g/mol, XLogP of 13.13, 15 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]carbamate;tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]carbamate;chlorozinc(1+);methane;2-methanidyl-2-methylpropane is sourced from PubChem (CID 159365247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).