N-[1-[4-[1-(2-aminoethyl)-2-tert-butylimidazol-4-yl]phenyl]-3-[[2-(dimethylamino)acetyl]amino]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;tert-butyl N-[3-[2-tert-butyl-5-[4-[2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1,2-dihydroimidazol-3-yl]propyl]carbamate;3-cyano-N-[1-[4-[8-(1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]-3-(2-hydroxypropanoylamino)propan-2-yl]-4-propan-2-yloxybenzamide

C99H131Cl2N15O13 — CID 87336132

IUPACN-[1-[4-[1-(2-aminoethyl)-2-tert-butylimidazol-4-yl]phenyl]-3-[[2-(dimethylamino)acetyl]amino]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;tert-butyl N-[3-[2-tert-butyl-5-[4-[2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1,2-dihydroimidazol-3-yl]propyl]carbamate;3-cyano-N-[1-[4-[8-(1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]-3-(2-hydroxypropanoylamino)propan-2-yl]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)NC(CCO)Cc2ccc(C3=CN(CCCNC(=O)OC(C)(C)C)C(C(C)(C)C)N3)cc2)cc1Cl.CC(C)Oc1ccc(C(=O)NC(CNC(=O)C(C)O)Cc2ccc(-c3cn4cccc(C(C)O)c4n3)cc2)cc1C#N.CC(C)Oc1ccc(C(=O)NC(CNC(=O)CN(C)C)Cc2ccc(-c3cn(CCN)c(C(C)(C)C)n3)cc2)cc1Cl
InChIInChI=1S/C35H51ClN4O5.C32H45ClN6O3.C32H35N5O5/c1-23(2)44-30-15-14-26(21-28(30)36)31(42)38-27(16-19-41)20-24-10-12-25(13-11-24)29-22-40(32(39-29)34(3,4)5)18-9-17-37-33(43)45-35(6,7)8;1-21(2)42-28-13-12-24(17-26(28)33)30(41)36-25(18-35-29(40)20-38(6)7)16-22-8-10-23(11-9-22)27-19-39(15-14-34)31(37-27)32(3,4)5;1-19(2)42-29-12-11-24(15-25(29)16-33)32(41)35-26(17-34-31(40)21(4)39)14-22-7-9-23(10-8-22)28-18-37-13-5-6-27(20(3)38)30(37)36-28/h10-15,21-23,27,32,39,41H,9,16-20H2,1-8H3,(H,37,43)(H,38,42);8-13,17,19,21,25H,14-16,18,20,34H2,1-7H3,(H,35,40)(H,36,41);5-13,15,18-21,26,38-39H,14,17H2,1-4H3,(H,34,40)(H,35,41)
InChIKeyFGWMOGLBJLKTAS-UHFFFAOYSA-N
MW1810.13 g/mol
LogP14.16
Rot. Bonds37

About N-[1-[4-[1-(2-aminoethyl)-2-tert-butylimidazol-4-yl]phenyl]-3-[[2-(dimethylamino)acetyl]amino]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;tert-butyl N-[3-[2-tert-butyl-5-[4-[2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1,2-dihydroimidazol-3-yl]propyl]carbamate;3-cyano-N-[1-[4-[8-(1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]-3-(2-hydroxypropanoylamino)propan-2-yl]-4-propan-2-yloxybenzamide

N-[1-[4-[1-(2-aminoethyl)-2-tert-butylimidazol-4-yl]phenyl]-3-[[2-(dimethylamino)acetyl]amino]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;tert-butyl N-[3-[2-tert-butyl-5-[4-[2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1,2-dihydroimidazol-3-yl]propyl]carbamate;3-cyano-N-[1-[4-[8-(1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]-3-(2-hydroxypropanoylamino)propan-2-yl]-4-propan-2-yloxybenzamide (PubChem CID 87336132) has the molecular formula C99H131Cl2N15O13 and a molecular weight of 1810.13 g/mol. Its IUPAC name is N-[1-[4-[1-(2-aminoethyl)-2-tert-butylimidazol-4-yl]phenyl]-3-[[2-(dimethylamino)acetyl]amino]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;tert-butyl N-[3-[2-tert-butyl-5-[4-[2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1,2-dihydroimidazol-3-yl]propyl]carbamate;3-cyano-N-[1-[4-[8-(1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]-3-(2-hydroxypropanoylamino)propan-2-yl]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[1-[4-[1-(2-aminoethyl)-2-tert-butylimidazol-4-yl]phenyl]-3-[[2-(dimethylamino)acetyl]amino]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;tert-butyl N-[3-[2-tert-butyl-5-[4-[2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1,2-dihydroimidazol-3-yl]propyl]carbamate;3-cyano-N-[1-[4-[8-(1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]-3-(2-hydroxypropanoylamino)propan-2-yl]-4-propan-2-yloxybenzamide
PubChem CID87336132
Molecular FormulaC99H131Cl2N15O13
Molecular Weight1810.13 g/mol
Exact Mass1807.94
IUPAC NameN-[1-[4-[1-(2-aminoethyl)-2-tert-butylimidazol-4-yl]phenyl]-3-[[2-(dimethylamino)acetyl]amino]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;tert-butyl N-[3-[2-tert-butyl-5-[4-[2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1,2-dihydroimidazol-3-yl]propyl]carbamate;3-cyano-N-[1-[4-[8-(1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]-3-(2-hydroxypropanoylamino)propan-2-yl]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)NC(CCO)Cc2ccc(C3=CN(CCCNC(=O)OC(C)(C)C)C(C(C)(C)C)N3)cc2)cc1Cl.CC(C)Oc1ccc(C(=O)NC(CNC(=O)C(C)O)Cc2ccc(-c3cn4cccc(C(C)O)c4n3)cc2)cc1C#N.CC(C)Oc1ccc(C(=O)NC(CNC(=O)CN(C)C)Cc2ccc(-c3cn(CCN)c(C(C)(C)C)n3)cc2)cc1Cl
InChIInChI=1S/C35H51ClN4O5.C32H45ClN6O3.C32H35N5O5/c1-23(2)44-30-15-14-26(21-28(30)36)31(42)38-27(16-19-41)20-24-10-12-25(13-11-24)29-22-40(32(39-29)34(3,4)5)18-9-17-37-33(43)45-35(6,7)8;1-21(2)42-28-13-12-24(17-26(28)33)30(41)36-25(18-35-29(40)20-38(6)7)16-22-8-10-23(11-9-22)27-19-39(15-14-34)31(37-27)32(3,4)5;1-19(2)42-29-12-11-24(15-25(29)16-33)32(41)35-26(17-34-31(40)21(4)39)14-22-7-9-23(10-8-22)28-18-37-13-5-6-27(20(3)38)30(37)36-28/h10-15,21-23,27,32,39,41H,9,16-20H2,1-8H3,(H,37,43)(H,38,42);8-13,17,19,21,25H,14-16,18,20,34H2,1-7H3,(H,35,40)(H,36,41);5-13,15,18-21,26,38-39H,14,17H2,1-4H3,(H,34,40)(H,35,41)
InChIKeyFGWMOGLBJLKTAS-UHFFFAOYSA-N
XLogP14.16
TPSA375.65 Ų
H-Bond Donors11
H-Bond Acceptors22
Rotatable Bonds37
Heavy Atoms129
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001810.13
LogP ≤ 514.16
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze N-[1-[4-[1-(2-aminoethyl)-2-tert-butylimidazol-4-yl]phenyl]-3-[[2-(dimethylamino)acetyl]amino]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;tert-butyl N-[3-[2-tert-butyl-5-[4-[2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1,2-dihydroimidazol-3-yl]propyl]carbamate;3-cyano-N-[1-[4-[8-(1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]-3-(2-hydroxypropanoylamino)propan-2-yl]-4-propan-2-yloxybenzamide with MolForge

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Related Compounds

3-chloro-N-[(2S)-1-[4-[8-(1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]-3-[[(2S)-2-hydroxypropanoyl]amino]propan-2-yl]-4-propan-2-yloxybenzamide;uranium
CID 160992648
3-cyano-N-[1-[(2-hydroxyacetyl)amino]-3-[4-[8-(1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]propan-2-yl]-4-propan-2-yloxybenzamide;3-cyano-N-[4-hydroxy-1-[4-[8-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-2-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide;methyl N-[1-[4-[4-[2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]ethyl]carbamate;methyl N-[1-[4-[4-[2-[[3-chloro-4-(1,1,1-trifluoropropan-2-yloxy)benzoyl]amino]-4-hydroxybutyl]phenyl]-1-ethylimidazol-2-yl]ethyl]carbamate
CID 173059560
3-chloro-N-[1-[[2-(dimethylamino)acetyl]amino]-3-[4-[8-(2-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]propan-2-yl]-4-propan-2-yloxybenzamide
CID 66666193
N-[1-(2-aminopropanoylamino)-3-[4-[8-(1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide
CID 68651321
N-[1-[4-(8-chloroimidazo[1,2-a]pyridin-2-yl)phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide
CID 68652284
N-[1-[4-(8-bromoimidazo[1,2-a]pyridin-2-yl)phenyl]-3-[[2-(dimethylamino)acetyl]amino]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide
CID 68651904
N-[(2R)-2-[[4-[1-(2-aminoethyl)-2-tert-butylimidazol-4-yl]phenyl]methyl]-4-(3-cyano-4-propan-2-yloxyphenyl)-4-oxobutyl]-2-(dimethylamino)acetamide
CID 159638589
N-[5-amino-1-[4-[8-(1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]-5-oxopentan-2-yl]-3-cyano-4-propan-2-yloxybenzamide
CID 68651185
3-chloro-N-[(2S)-1-[4-(8-chloroimidazo[1,2-a]pyridin-2-yl)phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide
CID 11699157
tert-butyl N-[3-[2-tert-butyl-4-[4-[(2S)-2-[(3-cyano-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]pyrrol-1-yl]propyl]carbamate
CID 59823414
N-[1-[4-(8-bromoimidazo[1,2-a]pyridin-2-yl)phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide
CID 68652012
3-chloro-N-[2-[[2-(dimethylamino)acetyl]amino]-3-[4-[8-(2-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]propyl]-4-propan-2-yloxybenzamide
CID 66666194

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[1-(2-aminoethyl)-2-tert-butylimidazol-4-yl]phenyl]-3-[[2-(dimethylamino)acetyl]amino]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;tert-butyl N-[3-[2-tert-butyl-5-[4-[2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1,2-dihydroimidazol-3-yl]propyl]carbamate;3-cyano-N-[1-[4-[8-(1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]-3-(2-hydroxypropanoylamino)propan-2-yl]-4-propan-2-yloxybenzamide?
The IUPAC name of N-[1-[4-[1-(2-aminoethyl)-2-tert-butylimidazol-4-yl]phenyl]-3-[[2-(dimethylamino)acetyl]amino]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;tert-butyl N-[3-[2-tert-butyl-5-[4-[2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1,2-dihydroimidazol-3-yl]propyl]carbamate;3-cyano-N-[1-[4-[8-(1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]-3-(2-hydroxypropanoylamino)propan-2-yl]-4-propan-2-yloxybenzamide (CID 87336132) is N-[1-[4-[1-(2-aminoethyl)-2-tert-butylimidazol-4-yl]phenyl]-3-[[2-(dimethylamino)acetyl]amino]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;tert-butyl N-[3-[2-tert-butyl-5-[4-[2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1,2-dihydroimidazol-3-yl]propyl]carbamate;3-cyano-N-[1-[4-[8-(1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]-3-(2-hydroxypropanoylamino)propan-2-yl]-4-propan-2-yloxybenzamide.
What is the SMILES notation for N-[1-[4-[1-(2-aminoethyl)-2-tert-butylimidazol-4-yl]phenyl]-3-[[2-(dimethylamino)acetyl]amino]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;tert-butyl N-[3-[2-tert-butyl-5-[4-[2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1,2-dihydroimidazol-3-yl]propyl]carbamate;3-cyano-N-[1-[4-[8-(1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]-3-(2-hydroxypropanoylamino)propan-2-yl]-4-propan-2-yloxybenzamide?
The canonical SMILES for N-[1-[4-[1-(2-aminoethyl)-2-tert-butylimidazol-4-yl]phenyl]-3-[[2-(dimethylamino)acetyl]amino]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;tert-butyl N-[3-[2-tert-butyl-5-[4-[2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1,2-dihydroimidazol-3-yl]propyl]carbamate;3-cyano-N-[1-[4-[8-(1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]-3-(2-hydroxypropanoylamino)propan-2-yl]-4-propan-2-yloxybenzamide is CC(C)Oc1ccc(C(=O)NC(CCO)Cc2ccc(C3=CN(CCCNC(=O)OC(C)(C)C)C(C(C)(C)C)N3)cc2)cc1Cl.CC(C)Oc1ccc(C(=O)NC(CNC(=O)C(C)O)Cc2ccc(-c3cn4cccc(C(C)O)c4n3)cc2)cc1C#N.CC(C)Oc1ccc(C(=O)NC(CNC(=O)CN(C)C)Cc2ccc(-c3cn(CCN)c(C(C)(C)C)n3)cc2)cc1Cl.
What is the InChIKey of N-[1-[4-[1-(2-aminoethyl)-2-tert-butylimidazol-4-yl]phenyl]-3-[[2-(dimethylamino)acetyl]amino]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;tert-butyl N-[3-[2-tert-butyl-5-[4-[2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1,2-dihydroimidazol-3-yl]propyl]carbamate;3-cyano-N-[1-[4-[8-(1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]-3-(2-hydroxypropanoylamino)propan-2-yl]-4-propan-2-yloxybenzamide?
The InChIKey is FGWMOGLBJLKTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H51ClN4O5.C32H45ClN6O3.C32H35N5O5/c1-23(2)44-30-15-14-26(21-28(30)36)31(42)38-27(16-19-41)20-24-10-12-25(13-11-24)29-22-40(32(39-29)34(3,4)5)18-9-17-37-33(43)45-35(6,7)8;1-21(2)42-28-13-12-24(17-26(28)33)30(41)36-25(18-35-29(40)20-38(6)7)16-22-8-10-23(11-9-22)27-19-39(15-14-34)31(37-27)32(3,4)5;1-19(2)42-29-12-11-24(15-25(29)16-33)32(41)35-26(17-34-31(40)21(4)39)14-22-7-9-23(10-8-22)28-18-37-13-5-6-27(20(3)38)30(37)36-28/h10-15,21-23,27,32,39,41H,9,16-20H2,1-8H3,(H,37,43)(H,38,42);8-13,17,19,21,25H,14-16,18,20,34H2,1-7H3,(H,35,40)(H,36,41);5-13,15,18-21,26,38-39H,14,17H2,1-4H3,(H,34,40)(H,35,41).
What are the key properties of N-[1-[4-[1-(2-aminoethyl)-2-tert-butylimidazol-4-yl]phenyl]-3-[[2-(dimethylamino)acetyl]amino]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;tert-butyl N-[3-[2-tert-butyl-5-[4-[2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1,2-dihydroimidazol-3-yl]propyl]carbamate;3-cyano-N-[1-[4-[8-(1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]-3-(2-hydroxypropanoylamino)propan-2-yl]-4-propan-2-yloxybenzamide?
N-[1-[4-[1-(2-aminoethyl)-2-tert-butylimidazol-4-yl]phenyl]-3-[[2-(dimethylamino)acetyl]amino]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;tert-butyl N-[3-[2-tert-butyl-5-[4-[2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1,2-dihydroimidazol-3-yl]propyl]carbamate;3-cyano-N-[1-[4-[8-(1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]-3-(2-hydroxypropanoylamino)propan-2-yl]-4-propan-2-yloxybenzamide has a molecular weight of 1810.13 g/mol, XLogP of 14.16, 37 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[1-(2-aminoethyl)-2-tert-butylimidazol-4-yl]phenyl]-3-[[2-(dimethylamino)acetyl]amino]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;tert-butyl N-[3-[2-tert-butyl-5-[4-[2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1,2-dihydroimidazol-3-yl]propyl]carbamate;3-cyano-N-[1-[4-[8-(1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]-3-(2-hydroxypropanoylamino)propan-2-yl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 87336132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).