(3R)-3-benzyl-4-[[3-[[3-[[2-[2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoylamino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]oxan-4-yl]-methylamino]-4-oxobutanoic acid

C55H68Cl2N8O9 — CID 146597268

IUPAC(3R)-3-benzyl-4-[[3-[[3-[[2-[2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoylamino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]oxan-4-yl]-methylamino]-4-oxobutanoic acid
SMILESCOCC(NC(=O)C(C)NCc1ccc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)N(C)C(CC(=O)NC1COCCC1N(C)C(=O)[C@@H](CC(=O)O)Cc1ccccc1)Cc1ccc(Cl)cc1
InChIInChI=1S/C55H68Cl2N8O9/c1-35(58-30-39-15-20-42(57)28-49(39)74-44-21-16-38(17-22-44)48-31-59-50(64(48)5)32-62(2)3)53(69)61-46(33-72-7)55(71)63(4)43(26-37-13-18-41(56)19-14-37)29-51(66)60-45-34-73-24-23-47(45)65(6)54(70)40(27-52(67)68)25-36-11-9-8-10-12-36/h8-22,28,31,35,40,43,45-47,58H,23-27,29-30,32-34H2,1-7H3,(H,60,66)(H,61,69)(H,67,68)/t35?,40-,43?,45?,46?,47?/m1/s1
InChIKeyHVNAXGRYVBAXSN-ZUILQUBBSA-N
MW1056.10 g/mol
LogP6.38
Rot. Bonds25

About (3R)-3-benzyl-4-[[3-[[3-[[2-[2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoylamino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]oxan-4-yl]-methylamino]-4-oxobutanoic acid

(3R)-3-benzyl-4-[[3-[[3-[[2-[2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoylamino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]oxan-4-yl]-methylamino]-4-oxobutanoic acid (PubChem CID 146597268) has the molecular formula C55H68Cl2N8O9 and a molecular weight of 1056.10 g/mol. Its IUPAC name is (3R)-3-benzyl-4-[[3-[[3-[[2-[2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoylamino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]oxan-4-yl]-methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-3-benzyl-4-[[3-[[3-[[2-[2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoylamino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]oxan-4-yl]-methylamino]-4-oxobutanoic acid
PubChem CID146597268
Molecular FormulaC55H68Cl2N8O9
Molecular Weight1056.10 g/mol
Exact Mass1054.45
IUPAC Name(3R)-3-benzyl-4-[[3-[[3-[[2-[2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoylamino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]oxan-4-yl]-methylamino]-4-oxobutanoic acid
SMILESCOCC(NC(=O)C(C)NCc1ccc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)N(C)C(CC(=O)NC1COCCC1N(C)C(=O)[C@@H](CC(=O)O)Cc1ccccc1)Cc1ccc(Cl)cc1
InChIInChI=1S/C55H68Cl2N8O9/c1-35(58-30-39-15-20-42(57)28-49(39)74-44-21-16-38(17-22-44)48-31-59-50(64(48)5)32-62(2)3)53(69)61-46(33-72-7)55(71)63(4)43(26-37-13-18-41(56)19-14-37)29-51(66)60-45-34-73-24-23-47(45)65(6)54(70)40(27-52(67)68)25-36-11-9-8-10-12-36/h8-22,28,31,35,40,43,45-47,58H,23-27,29-30,32-34H2,1-7H3,(H,60,66)(H,61,69)(H,67,68)/t35?,40-,43?,45?,46?,47?/m1/s1
InChIKeyHVNAXGRYVBAXSN-ZUILQUBBSA-N
XLogP6.38
TPSA196.90 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001056.10
LogP ≤ 56.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (3R)-3-benzyl-4-[[3-[[3-[[2-[2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoylamino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]oxan-4-yl]-methylamino]-4-oxobutanoic acid with MolForge

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Related Compounds

3-benzyl-4-[[(1S,2R)-2-[[3-[[2-[2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoylamino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]cyclopropyl]-methylamino]-4-oxobutanoic acid
CID 146596639
methyl (3R)-3-benzyl-4-[[(1S,2S)-2-[[(3S)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]cyclohexyl]-methylamino]-4-oxobutanoate
CID 167414601
3-benzyl-4-[[(2S)-1-[[3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]propan-2-yl]-methylamino]-4-oxobutanoic acid
CID 167414603
(3R)-3-benzyl-4-[[(2S)-1-[[(3S)-4-(4-chlorophenyl)-3-[[(2S)-2-[[(2S)-2-[[4-ethyl-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]-methylamino]butanoyl]amino]propan-2-yl]-methylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
CID 146596334
(3S)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[4-[(dimethylamino)methyl]-5-methylimidazol-1-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoic acid
CID 146597028
[(2-chlorophenyl)-diphenylmethyl] (3R)-4-[[(2S)-1-[[(3S)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-3-ethoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]propan-2-yl]-methylamino]-3-methyl-4-oxobutanoate
CID 175845043
(3R)-4-[(3R)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxo-3-(pyridin-2-ylmethyl)butanoic acid
CID 156902907
4-[[2-[[2-[2-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methylamino]propanoylamino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]-methylamino]-3-(4-chlorophenyl)propyl]-methylamino]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
CID 146584646
(3S)-3-[(3R)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid
CID 146584739
(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-N-[(3R)-3-[(4-chlorophenyl)methyl]-1-[(2R)-2-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]piperidin-3-yl]-3-hydroxypropanamide
CID 146630367
(3R)-4-[(3R)-3-[[(4S)-3-[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxo-3-(pyridin-3-ylmethyl)butanoic acid;hydrochloride
CID 146584908
(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]-4-(dimethylamino)-4-oxobutanoic acid
CID 167414629

Frequently Asked Questions

What is the IUPAC name of (3R)-3-benzyl-4-[[3-[[3-[[2-[2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoylamino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]oxan-4-yl]-methylamino]-4-oxobutanoic acid?
The IUPAC name of (3R)-3-benzyl-4-[[3-[[3-[[2-[2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoylamino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]oxan-4-yl]-methylamino]-4-oxobutanoic acid (CID 146597268) is (3R)-3-benzyl-4-[[3-[[3-[[2-[2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoylamino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]oxan-4-yl]-methylamino]-4-oxobutanoic acid.
What is the SMILES notation for (3R)-3-benzyl-4-[[3-[[3-[[2-[2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoylamino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]oxan-4-yl]-methylamino]-4-oxobutanoic acid?
The canonical SMILES for (3R)-3-benzyl-4-[[3-[[3-[[2-[2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoylamino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]oxan-4-yl]-methylamino]-4-oxobutanoic acid is COCC(NC(=O)C(C)NCc1ccc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)N(C)C(CC(=O)NC1COCCC1N(C)C(=O)[C@@H](CC(=O)O)Cc1ccccc1)Cc1ccc(Cl)cc1.
What is the InChIKey of (3R)-3-benzyl-4-[[3-[[3-[[2-[2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoylamino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]oxan-4-yl]-methylamino]-4-oxobutanoic acid?
The InChIKey is HVNAXGRYVBAXSN-ZUILQUBBSA-N. The full InChI is InChI=1S/C55H68Cl2N8O9/c1-35(58-30-39-15-20-42(57)28-49(39)74-44-21-16-38(17-22-44)48-31-59-50(64(48)5)32-62(2)3)53(69)61-46(33-72-7)55(71)63(4)43(26-37-13-18-41(56)19-14-37)29-51(66)60-45-34-73-24-23-47(45)65(6)54(70)40(27-52(67)68)25-36-11-9-8-10-12-36/h8-22,28,31,35,40,43,45-47,58H,23-27,29-30,32-34H2,1-7H3,(H,60,66)(H,61,69)(H,67,68)/t35?,40-,43?,45?,46?,47?/m1/s1.
What are the key properties of (3R)-3-benzyl-4-[[3-[[3-[[2-[2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoylamino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]oxan-4-yl]-methylamino]-4-oxobutanoic acid?
(3R)-3-benzyl-4-[[3-[[3-[[2-[2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoylamino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]oxan-4-yl]-methylamino]-4-oxobutanoic acid has a molecular weight of 1056.10 g/mol, XLogP of 6.38, 25 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-benzyl-4-[[3-[[3-[[2-[2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoylamino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]oxan-4-yl]-methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 146597268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).