(2S)-2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-N-[1-[1-[(4-hydroxyoxan-4-yl)methylamino]-2-methylpropan-2-yl]imidazol-4-yl]pentanamide

C28H41F2N5O3 — CID 91383940

IUPAC(2S)-2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-N-[1-[1-[(4-hydroxyoxan-4-yl)methylamino]-2-methylpropan-2-yl]imidazol-4-yl]pentanamide
SMILESCCC[C@H](NC1CCc2cc(F)cc(F)c2C1)C(=O)Nc1cn(C(C)(C)CNCC2(O)CCOCC2)cn1
InChIInChI=1S/C28H41F2N5O3/c1-4-5-24(33-21-7-6-19-12-20(29)13-23(30)22(19)14-21)26(36)34-25-15-35(18-32-25)27(2,3)16-31-17-28(37)8-10-38-11-9-28/h12-13,15,18,21,24,31,33,37H,4-11,14,16-17H2,1-3H3,(H,34,36)/t21?,24-/m0/s1
InChIKeyJNPJYDQCSCHPEB-FHZUCYEKSA-N
MW533.66 g/mol
LogP3.28
Rot. Bonds11

About (2S)-2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-N-[1-[1-[(4-hydroxyoxan-4-yl)methylamino]-2-methylpropan-2-yl]imidazol-4-yl]pentanamide

(2S)-2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-N-[1-[1-[(4-hydroxyoxan-4-yl)methylamino]-2-methylpropan-2-yl]imidazol-4-yl]pentanamide (PubChem CID 91383940) has the molecular formula C28H41F2N5O3 and a molecular weight of 533.66 g/mol. Its IUPAC name is (2S)-2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-N-[1-[1-[(4-hydroxyoxan-4-yl)methylamino]-2-methylpropan-2-yl]imidazol-4-yl]pentanamide.

Molecular Properties

Compound Name(2S)-2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-N-[1-[1-[(4-hydroxyoxan-4-yl)methylamino]-2-methylpropan-2-yl]imidazol-4-yl]pentanamide
PubChem CID91383940
Molecular FormulaC28H41F2N5O3
Molecular Weight533.66 g/mol
Exact Mass533.32
IUPAC Name(2S)-2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-N-[1-[1-[(4-hydroxyoxan-4-yl)methylamino]-2-methylpropan-2-yl]imidazol-4-yl]pentanamide
SMILESCCC[C@H](NC1CCc2cc(F)cc(F)c2C1)C(=O)Nc1cn(C(C)(C)CNCC2(O)CCOCC2)cn1
InChIInChI=1S/C28H41F2N5O3/c1-4-5-24(33-21-7-6-19-12-20(29)13-23(30)22(19)14-21)26(36)34-25-15-35(18-32-25)27(2,3)16-31-17-28(37)8-10-38-11-9-28/h12-13,15,18,21,24,31,33,37H,4-11,14,16-17H2,1-3H3,(H,34,36)/t21?,24-/m0/s1
InChIKeyJNPJYDQCSCHPEB-FHZUCYEKSA-N
XLogP3.28
TPSA100.44 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.66
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-N-[1-[1-[(4-hydroxyoxan-4-yl)methylamino]-2-methylpropan-2-yl]imidazol-4-yl]pentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-N-[1-[1-[(4-hydroxyoxan-4-yl)methylamino]-2-methylpropan-2-yl]imidazol-4-yl]pentanamide?
The IUPAC name of (2S)-2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-N-[1-[1-[(4-hydroxyoxan-4-yl)methylamino]-2-methylpropan-2-yl]imidazol-4-yl]pentanamide (CID 91383940) is (2S)-2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-N-[1-[1-[(4-hydroxyoxan-4-yl)methylamino]-2-methylpropan-2-yl]imidazol-4-yl]pentanamide.
What is the SMILES notation for (2S)-2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-N-[1-[1-[(4-hydroxyoxan-4-yl)methylamino]-2-methylpropan-2-yl]imidazol-4-yl]pentanamide?
The canonical SMILES for (2S)-2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-N-[1-[1-[(4-hydroxyoxan-4-yl)methylamino]-2-methylpropan-2-yl]imidazol-4-yl]pentanamide is CCC[C@H](NC1CCc2cc(F)cc(F)c2C1)C(=O)Nc1cn(C(C)(C)CNCC2(O)CCOCC2)cn1.
What is the InChIKey of (2S)-2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-N-[1-[1-[(4-hydroxyoxan-4-yl)methylamino]-2-methylpropan-2-yl]imidazol-4-yl]pentanamide?
The InChIKey is JNPJYDQCSCHPEB-FHZUCYEKSA-N. The full InChI is InChI=1S/C28H41F2N5O3/c1-4-5-24(33-21-7-6-19-12-20(29)13-23(30)22(19)14-21)26(36)34-25-15-35(18-32-25)27(2,3)16-31-17-28(37)8-10-38-11-9-28/h12-13,15,18,21,24,31,33,37H,4-11,14,16-17H2,1-3H3,(H,34,36)/t21?,24-/m0/s1.
What are the key properties of (2S)-2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-N-[1-[1-[(4-hydroxyoxan-4-yl)methylamino]-2-methylpropan-2-yl]imidazol-4-yl]pentanamide?
(2S)-2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-N-[1-[1-[(4-hydroxyoxan-4-yl)methylamino]-2-methylpropan-2-yl]imidazol-4-yl]pentanamide has a molecular weight of 533.66 g/mol, XLogP of 3.28, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-N-[1-[1-[(4-hydroxyoxan-4-yl)methylamino]-2-methylpropan-2-yl]imidazol-4-yl]pentanamide is sourced from PubChem (CID 91383940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).