N-[(2R,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-2-(2,3-dihydro-1H-inden-5-yl)butanamide

C30H33F2IN2O2 — CID 10290084

IUPACN-[(2R,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-2-(2,3-dihydro-1H-inden-5-yl)butanamide
SMILESCCC(C(=O)N[C@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(I)c1)c1ccc2c(c1)CCC2
InChIInChI=1S/C30H33F2IN2O2/c1-2-27(23-10-9-21-6-4-7-22(21)15-23)30(37)35-28(14-20-11-24(31)16-25(32)12-20)29(36)18-34-17-19-5-3-8-26(33)13-19/h3,5,8-13,15-16,27-29,34,36H,2,4,6-7,14,17-18H2,1H3,(H,35,37)/t27?,28-,29-/m1/s1
InChIKeyJLPNDKJVRNVSGW-NPQGXCPKSA-N
MW618.51 g/mol
LogP5.43
Rot. Bonds11

About N-[(2R,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-2-(2,3-dihydro-1H-inden-5-yl)butanamide

N-[(2R,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-2-(2,3-dihydro-1H-inden-5-yl)butanamide (PubChem CID 10290084) has the molecular formula C30H33F2IN2O2 and a molecular weight of 618.51 g/mol. Its IUPAC name is N-[(2R,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-2-(2,3-dihydro-1H-inden-5-yl)butanamide.

Molecular Properties

Compound NameN-[(2R,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-2-(2,3-dihydro-1H-inden-5-yl)butanamide
PubChem CID10290084
Molecular FormulaC30H33F2IN2O2
Molecular Weight618.51 g/mol
Exact Mass618.16
IUPAC NameN-[(2R,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-2-(2,3-dihydro-1H-inden-5-yl)butanamide
SMILESCCC(C(=O)N[C@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(I)c1)c1ccc2c(c1)CCC2
InChIInChI=1S/C30H33F2IN2O2/c1-2-27(23-10-9-21-6-4-7-22(21)15-23)30(37)35-28(14-20-11-24(31)16-25(32)12-20)29(36)18-34-17-19-5-3-8-26(33)13-19/h3,5,8-13,15-16,27-29,34,36H,2,4,6-7,14,17-18H2,1H3,(H,35,37)/t27?,28-,29-/m1/s1
InChIKeyJLPNDKJVRNVSGW-NPQGXCPKSA-N
XLogP5.43
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.51
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-2-[4-(thiophene-2-carbonyl)phenyl]propanamide
CID 68663163
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 57462762
N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-3-[(1-hydroxypentan-3-ylamino)methyl]benzamide
CID 68609331
[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-fluorophenyl)methylamino]-3-hydroxybutan-2-yl]carbamic acid
CID 69445746
3-[2-[benzyl(methyl)amino]ethyl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-5-methylbenzamide
CID 162152677
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylbenzamide
CID 159245492
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-2-(6-oxopyridazin-1-yl)acetamide
CID 10231564
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-4-(4-phenoxyphenyl)butanamide
CID 68662834
(2S)-2-amino-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]hexanamide
CID 21085298
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide
CID 57483627
tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-fluorophenyl)methylamino]-3-hydroxybutan-2-yl]carbamate
CID 142662262
2-(cyclohexen-1-yl)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide
CID 57487599

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-2-(2,3-dihydro-1H-inden-5-yl)butanamide?
The IUPAC name of N-[(2R,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-2-(2,3-dihydro-1H-inden-5-yl)butanamide (CID 10290084) is N-[(2R,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-2-(2,3-dihydro-1H-inden-5-yl)butanamide.
What is the SMILES notation for N-[(2R,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-2-(2,3-dihydro-1H-inden-5-yl)butanamide?
The canonical SMILES for N-[(2R,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-2-(2,3-dihydro-1H-inden-5-yl)butanamide is CCC(C(=O)N[C@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(I)c1)c1ccc2c(c1)CCC2.
What is the InChIKey of N-[(2R,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-2-(2,3-dihydro-1H-inden-5-yl)butanamide?
The InChIKey is JLPNDKJVRNVSGW-NPQGXCPKSA-N. The full InChI is InChI=1S/C30H33F2IN2O2/c1-2-27(23-10-9-21-6-4-7-22(21)15-23)30(37)35-28(14-20-11-24(31)16-25(32)12-20)29(36)18-34-17-19-5-3-8-26(33)13-19/h3,5,8-13,15-16,27-29,34,36H,2,4,6-7,14,17-18H2,1H3,(H,35,37)/t27?,28-,29-/m1/s1.
What are the key properties of N-[(2R,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-2-(2,3-dihydro-1H-inden-5-yl)butanamide?
N-[(2R,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-2-(2,3-dihydro-1H-inden-5-yl)butanamide has a molecular weight of 618.51 g/mol, XLogP of 5.43, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-2-(2,3-dihydro-1H-inden-5-yl)butanamide is sourced from PubChem (CID 10290084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).