N-[(2R)-3-[(2,6-difluorophenyl)methoxy]-1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methylamino]-1-oxopropan-2-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide

C32H39F2N3O5 — CID 22883303

IUPACN-[(2R)-3-[(2,6-difluorophenyl)methoxy]-1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methylamino]-1-oxopropan-2-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide
SMILESC[C@@H](O)CNC(C)(C)CC(=O)N[C@H](COCc1c(F)cccc1F)C(=O)NCc1ccc(-c2ccccc2CO)cc1
InChIInChI=1S/C32H39F2N3O5/c1-21(39)16-36-32(2,3)15-30(40)37-29(20-42-19-26-27(33)9-6-10-28(26)34)31(41)35-17-22-11-13-23(14-12-22)25-8-5-4-7-24(25)18-38/h4-14,21,29,36,38-39H,15-20H2,1-3H3,(H,35,41)(H,37,40)/t21-,29-/m1/s1
InChIKeyHXQUUICDLIJBNS-ONOMSOESSA-N
MW583.68 g/mol
LogP3.58
Rot. Bonds15

About N-[(2R)-3-[(2,6-difluorophenyl)methoxy]-1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methylamino]-1-oxopropan-2-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide

N-[(2R)-3-[(2,6-difluorophenyl)methoxy]-1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methylamino]-1-oxopropan-2-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide (PubChem CID 22883303) has the molecular formula C32H39F2N3O5 and a molecular weight of 583.68 g/mol. Its IUPAC name is N-[(2R)-3-[(2,6-difluorophenyl)methoxy]-1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methylamino]-1-oxopropan-2-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide.

Molecular Properties

Compound NameN-[(2R)-3-[(2,6-difluorophenyl)methoxy]-1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methylamino]-1-oxopropan-2-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide
PubChem CID22883303
Molecular FormulaC32H39F2N3O5
Molecular Weight583.68 g/mol
Exact Mass583.29
IUPAC NameN-[(2R)-3-[(2,6-difluorophenyl)methoxy]-1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methylamino]-1-oxopropan-2-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide
SMILESC[C@@H](O)CNC(C)(C)CC(=O)N[C@H](COCc1c(F)cccc1F)C(=O)NCc1ccc(-c2ccccc2CO)cc1
InChIInChI=1S/C32H39F2N3O5/c1-21(39)16-36-32(2,3)15-30(40)37-29(20-42-19-26-27(33)9-6-10-28(26)34)31(41)35-17-22-11-13-23(14-12-22)25-8-5-4-7-24(25)18-38/h4-14,21,29,36,38-39H,15-20H2,1-3H3,(H,35,41)(H,37,40)/t21-,29-/m1/s1
InChIKeyHXQUUICDLIJBNS-ONOMSOESSA-N
XLogP3.58
TPSA119.92 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.68
LogP ≤ 53.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze N-[(2R)-3-[(2,6-difluorophenyl)methoxy]-1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methylamino]-1-oxopropan-2-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide with MolForge

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Related Compounds

3-(2-hydroxypropylamino)-3-methyl-N-[1-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methylamino]-1-oxo-4-phenylbutan-2-yl]butanamide
CID 19692752
N-[(2S)-3-benzylsulfanyl-1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methylamino]-1-oxopropan-2-yl]-3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanamide
CID 67848590
(2R)-2-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-N-[[4-[2-(hydroxymethyl)phenyl]phenyl]methyl]-5-phenylpentanamide
CID 22883322
2-amino-N-[(2R)-1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
CID 67692676
N-ethyl-2-[4-[[[2-[[3-(2-hydroxypropylamino)-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]methyl]phenyl]benzamide
CID 19692821
N-[(4R)-2-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-7-fluoro-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide
CID 22864238
N-[(4R)-7-fluoro-2-[[4-[2-[(2-hydroxyethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide
CID 22864234
tert-butyl N-[1-[[(2R)-1-[[4-(2-aminophenyl)phenyl]methylamino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 22883358
N-[(2R)-3-(difluoromethoxy)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]-3,3-dimethylbutanamide
CID 71178735
3-[[3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]amino]-3-methylbutanamide
CID 104580081
N-benzyl-2-(2-hydroxypropyl)-6-phenylbenzamide
CID 23344318
N-[2-(2-hydroxypropylamino)-2-methylpropyl]-2-phenylacetamide
CID 173411710

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-[(2,6-difluorophenyl)methoxy]-1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methylamino]-1-oxopropan-2-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide?
The IUPAC name of N-[(2R)-3-[(2,6-difluorophenyl)methoxy]-1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methylamino]-1-oxopropan-2-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide (CID 22883303) is N-[(2R)-3-[(2,6-difluorophenyl)methoxy]-1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methylamino]-1-oxopropan-2-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide.
What is the SMILES notation for N-[(2R)-3-[(2,6-difluorophenyl)methoxy]-1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methylamino]-1-oxopropan-2-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide?
The canonical SMILES for N-[(2R)-3-[(2,6-difluorophenyl)methoxy]-1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methylamino]-1-oxopropan-2-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide is C[C@@H](O)CNC(C)(C)CC(=O)N[C@H](COCc1c(F)cccc1F)C(=O)NCc1ccc(-c2ccccc2CO)cc1.
What is the InChIKey of N-[(2R)-3-[(2,6-difluorophenyl)methoxy]-1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methylamino]-1-oxopropan-2-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide?
The InChIKey is HXQUUICDLIJBNS-ONOMSOESSA-N. The full InChI is InChI=1S/C32H39F2N3O5/c1-21(39)16-36-32(2,3)15-30(40)37-29(20-42-19-26-27(33)9-6-10-28(26)34)31(41)35-17-22-11-13-23(14-12-22)25-8-5-4-7-24(25)18-38/h4-14,21,29,36,38-39H,15-20H2,1-3H3,(H,35,41)(H,37,40)/t21-,29-/m1/s1.
What are the key properties of N-[(2R)-3-[(2,6-difluorophenyl)methoxy]-1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methylamino]-1-oxopropan-2-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide?
N-[(2R)-3-[(2,6-difluorophenyl)methoxy]-1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methylamino]-1-oxopropan-2-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide has a molecular weight of 583.68 g/mol, XLogP of 3.58, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-[(2,6-difluorophenyl)methoxy]-1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methylamino]-1-oxopropan-2-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide is sourced from PubChem (CID 22883303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).