(4S)-4-[5-[4-[6-[2-[(1S)-1-(2,2-dimethylpropanoylamino)-2-methylpropyl]-1H-imidazol-5-yl]-3-pyridinyl]phenyl]-1H-imidazol-2-yl]-2,2,5-trimethylhexanamide

C35H47N7O2 — CID 140611980

IUPAC(4S)-4-[5-[4-[6-[2-[(1S)-1-(2,2-dimethylpropanoylamino)-2-methylpropyl]-1H-imidazol-5-yl]-3-pyridinyl]phenyl]-1H-imidazol-2-yl]-2,2,5-trimethylhexanamide
SMILESCC(C)[C@H](CC(C)(C)C(N)=O)c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H](NC(=O)C(C)(C)C)C(C)C)[nH]4)nc3)cc2)[nH]1
InChIInChI=1S/C35H47N7O2/c1-20(2)25(16-35(8,9)32(36)43)30-38-18-27(40-30)23-12-10-22(11-13-23)24-14-15-26(37-17-24)28-19-39-31(41-28)29(21(3)4)42-33(44)34(5,6)7/h10-15,17-21,25,29H,16H2,1-9H3,(H2,36,43)(H,38,40)(H,39,41)(H,42,44)/t25-,29-/m0/s1
InChIKeyVJHKLPWOWIVSOI-SVEHJYQDSA-N
MW597.81 g/mol
LogP7.03
Rot. Bonds11

About (4S)-4-[5-[4-[6-[2-[(1S)-1-(2,2-dimethylpropanoylamino)-2-methylpropyl]-1H-imidazol-5-yl]-3-pyridinyl]phenyl]-1H-imidazol-2-yl]-2,2,5-trimethylhexanamide

(4S)-4-[5-[4-[6-[2-[(1S)-1-(2,2-dimethylpropanoylamino)-2-methylpropyl]-1H-imidazol-5-yl]-3-pyridinyl]phenyl]-1H-imidazol-2-yl]-2,2,5-trimethylhexanamide (PubChem CID 140611980) has the molecular formula C35H47N7O2 and a molecular weight of 597.81 g/mol. Its IUPAC name is (4S)-4-[5-[4-[6-[2-[(1S)-1-(2,2-dimethylpropanoylamino)-2-methylpropyl]-1H-imidazol-5-yl]-3-pyridinyl]phenyl]-1H-imidazol-2-yl]-2,2,5-trimethylhexanamide.

Molecular Properties

Compound Name(4S)-4-[5-[4-[6-[2-[(1S)-1-(2,2-dimethylpropanoylamino)-2-methylpropyl]-1H-imidazol-5-yl]-3-pyridinyl]phenyl]-1H-imidazol-2-yl]-2,2,5-trimethylhexanamide
PubChem CID140611980
Molecular FormulaC35H47N7O2
Molecular Weight597.81 g/mol
Exact Mass597.38
IUPAC Name(4S)-4-[5-[4-[6-[2-[(1S)-1-(2,2-dimethylpropanoylamino)-2-methylpropyl]-1H-imidazol-5-yl]-3-pyridinyl]phenyl]-1H-imidazol-2-yl]-2,2,5-trimethylhexanamide
SMILESCC(C)[C@H](CC(C)(C)C(N)=O)c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H](NC(=O)C(C)(C)C)C(C)C)[nH]4)nc3)cc2)[nH]1
InChIInChI=1S/C35H47N7O2/c1-20(2)25(16-35(8,9)32(36)43)30-38-18-27(40-30)23-12-10-22(11-13-23)24-14-15-26(37-17-24)28-19-39-31(41-28)29(21(3)4)42-33(44)34(5,6)7/h10-15,17-21,25,29H,16H2,1-9H3,(H2,36,43)(H,38,40)(H,39,41)(H,42,44)/t25-,29-/m0/s1
InChIKeyVJHKLPWOWIVSOI-SVEHJYQDSA-N
XLogP7.03
TPSA142.44 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.81
LogP ≤ 57.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-(3-amino-2,2-dimethyl-3-oxopropyl)-3-[5-[4-[4-[2-[(2R)-4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-4-oxobutan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpentanamide
CID 90469062
3-methyl-N-[(1S)-2-methyl-1-[5-[4-[4-[2-[2-methyl-1-(3-methylbutanoylamino)propyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]propyl]butanamide
CID 130279050
tert-butyl 4-methyl-3-[5-[4-[4-[2-[4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pentanoate
CID 123634840
1-[[(3S)-3-[5-[4-[4-[2-[(3S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpentanoyl]amino]cyclopropane-1-carboxamide
CID 90469459
1-[[3-[5-[4-[4-[2-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpentanoyl]amino]cyclopropane-1-carboxamide
CID 123148616
[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-methylpropyl]carbamic acid
CID 141368702
2-[[1-[5-[4-[4-[2-(1-acetamido-2,2-dimethylpropyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoacetic acid
CID 134570895
tert-butyl N-[(1S)-1-[5-[4-[4-[2-[(1S)-1-amino-2-methylpropyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]carbamate
CID 158181875
[(2S)-1-[[(1R)-1-[5-[4-[4-[2-[(1R)-1-[[(2S)-2-(carboxyamino)-4-methoxybutanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-4-methoxy-1-oxobutan-2-yl]carbamic acid
CID 69257495
methyl N-[1-[[2-methyl-1-[5-[4-[4-(2-propyl-1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]propyl]amino]-1-oxopropan-2-yl]carbamate
CID 143848514
tert-butyl 2-[[1-[5-[4-[4-[2-[2,2-dimethyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]propyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoacetate
CID 123955474
2-hydroxy-N-[1-[5-[4-[4-[2-[1-[[2-hydroxy-2-(1-methylcyclopropyl)propanoyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-2-(1-methylcyclopropyl)propanamide
CID 123863270

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[5-[4-[6-[2-[(1S)-1-(2,2-dimethylpropanoylamino)-2-methylpropyl]-1H-imidazol-5-yl]-3-pyridinyl]phenyl]-1H-imidazol-2-yl]-2,2,5-trimethylhexanamide?
The IUPAC name of (4S)-4-[5-[4-[6-[2-[(1S)-1-(2,2-dimethylpropanoylamino)-2-methylpropyl]-1H-imidazol-5-yl]-3-pyridinyl]phenyl]-1H-imidazol-2-yl]-2,2,5-trimethylhexanamide (CID 140611980) is (4S)-4-[5-[4-[6-[2-[(1S)-1-(2,2-dimethylpropanoylamino)-2-methylpropyl]-1H-imidazol-5-yl]-3-pyridinyl]phenyl]-1H-imidazol-2-yl]-2,2,5-trimethylhexanamide.
What is the SMILES notation for (4S)-4-[5-[4-[6-[2-[(1S)-1-(2,2-dimethylpropanoylamino)-2-methylpropyl]-1H-imidazol-5-yl]-3-pyridinyl]phenyl]-1H-imidazol-2-yl]-2,2,5-trimethylhexanamide?
The canonical SMILES for (4S)-4-[5-[4-[6-[2-[(1S)-1-(2,2-dimethylpropanoylamino)-2-methylpropyl]-1H-imidazol-5-yl]-3-pyridinyl]phenyl]-1H-imidazol-2-yl]-2,2,5-trimethylhexanamide is CC(C)[C@H](CC(C)(C)C(N)=O)c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H](NC(=O)C(C)(C)C)C(C)C)[nH]4)nc3)cc2)[nH]1.
What is the InChIKey of (4S)-4-[5-[4-[6-[2-[(1S)-1-(2,2-dimethylpropanoylamino)-2-methylpropyl]-1H-imidazol-5-yl]-3-pyridinyl]phenyl]-1H-imidazol-2-yl]-2,2,5-trimethylhexanamide?
The InChIKey is VJHKLPWOWIVSOI-SVEHJYQDSA-N. The full InChI is InChI=1S/C35H47N7O2/c1-20(2)25(16-35(8,9)32(36)43)30-38-18-27(40-30)23-12-10-22(11-13-23)24-14-15-26(37-17-24)28-19-39-31(41-28)29(21(3)4)42-33(44)34(5,6)7/h10-15,17-21,25,29H,16H2,1-9H3,(H2,36,43)(H,38,40)(H,39,41)(H,42,44)/t25-,29-/m0/s1.
What are the key properties of (4S)-4-[5-[4-[6-[2-[(1S)-1-(2,2-dimethylpropanoylamino)-2-methylpropyl]-1H-imidazol-5-yl]-3-pyridinyl]phenyl]-1H-imidazol-2-yl]-2,2,5-trimethylhexanamide?
(4S)-4-[5-[4-[6-[2-[(1S)-1-(2,2-dimethylpropanoylamino)-2-methylpropyl]-1H-imidazol-5-yl]-3-pyridinyl]phenyl]-1H-imidazol-2-yl]-2,2,5-trimethylhexanamide has a molecular weight of 597.81 g/mol, XLogP of 7.03, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[5-[4-[6-[2-[(1S)-1-(2,2-dimethylpropanoylamino)-2-methylpropyl]-1H-imidazol-5-yl]-3-pyridinyl]phenyl]-1H-imidazol-2-yl]-2,2,5-trimethylhexanamide is sourced from PubChem (CID 140611980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).