tert-butyl (3R)-4-[(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]piperidin-1-yl]-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoate

C54H67Cl2FN8O8 — CID 146584022

IUPACtert-butyl (3R)-4-[(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]piperidin-1-yl]-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoate
SMILESCOC[C@H](NC(=O)[C@H](C)NCc1c(F)cc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)N(C)[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)[C@@H](CC(=O)OC(C)(C)C)Cc2cccc[n+]2[O-])C1
InChIInChI=1S/C54H67Cl2FN8O8/c1-35(58-30-43-44(57)27-40(56)28-47(43)72-42-20-16-37(17-21-42)46-31-59-48(62(46)7)32-61(5)6)50(67)60-45(33-71-9)52(69)63(8)54(29-36-14-18-39(55)19-15-36)22-12-23-64(34-54)51(68)38(26-49(66)73-53(2,3)4)25-41-13-10-11-24-65(41)70/h10-11,13-21,24,27-28,31,35,38,45,58H,12,22-23,25-26,29-30,32-34H2,1-9H3,(H,60,67)/t35-,38+,45-,54+/m0/s1
InChIKeyXSHUVJRNDGEDAB-KKNVQGCZSA-N
MW1046.08 g/mol
LogP7.28
Rot. Bonds21

About tert-butyl (3R)-4-[(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]piperidin-1-yl]-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoate

tert-butyl (3R)-4-[(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]piperidin-1-yl]-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoate (PubChem CID 146584022) has the molecular formula C54H67Cl2FN8O8 and a molecular weight of 1046.08 g/mol. Its IUPAC name is tert-butyl (3R)-4-[(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]piperidin-1-yl]-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (3R)-4-[(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]piperidin-1-yl]-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoate
PubChem CID146584022
Molecular FormulaC54H67Cl2FN8O8
Molecular Weight1046.08 g/mol
Exact Mass1044.44
IUPAC Nametert-butyl (3R)-4-[(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]piperidin-1-yl]-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoate
SMILESCOC[C@H](NC(=O)[C@H](C)NCc1c(F)cc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)N(C)[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)[C@@H](CC(=O)OC(C)(C)C)Cc2cccc[n+]2[O-])C1
InChIInChI=1S/C54H67Cl2FN8O8/c1-35(58-30-43-44(57)27-40(56)28-47(43)72-42-20-16-37(17-21-42)46-31-59-48(62(46)7)32-61(5)6)50(67)60-45(33-71-9)52(69)63(8)54(29-36-14-18-39(55)19-15-36)22-12-23-64(34-54)51(68)38(26-49(66)73-53(2,3)4)25-41-13-10-11-24-65(41)70/h10-11,13-21,24,27-28,31,35,38,45,58H,12,22-23,25-26,29-30,32-34H2,1-9H3,(H,60,67)/t35-,38+,45-,54+/m0/s1
InChIKeyXSHUVJRNDGEDAB-KKNVQGCZSA-N
XLogP7.28
TPSA174.51 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001046.08
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze tert-butyl (3R)-4-[(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]piperidin-1-yl]-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-[(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]piperidin-1-yl]-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoate?
The IUPAC name of tert-butyl (3R)-4-[(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]piperidin-1-yl]-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoate (CID 146584022) is tert-butyl (3R)-4-[(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]piperidin-1-yl]-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoate.
What is the SMILES notation for tert-butyl (3R)-4-[(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]piperidin-1-yl]-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoate?
The canonical SMILES for tert-butyl (3R)-4-[(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]piperidin-1-yl]-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoate is COC[C@H](NC(=O)[C@H](C)NCc1c(F)cc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)N(C)[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)[C@@H](CC(=O)OC(C)(C)C)Cc2cccc[n+]2[O-])C1.
What is the InChIKey of tert-butyl (3R)-4-[(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]piperidin-1-yl]-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoate?
The InChIKey is XSHUVJRNDGEDAB-KKNVQGCZSA-N. The full InChI is InChI=1S/C54H67Cl2FN8O8/c1-35(58-30-43-44(57)27-40(56)28-47(43)72-42-20-16-37(17-21-42)46-31-59-48(62(46)7)32-61(5)6)50(67)60-45(33-71-9)52(69)63(8)54(29-36-14-18-39(55)19-15-36)22-12-23-64(34-54)51(68)38(26-49(66)73-53(2,3)4)25-41-13-10-11-24-65(41)70/h10-11,13-21,24,27-28,31,35,38,45,58H,12,22-23,25-26,29-30,32-34H2,1-9H3,(H,60,67)/t35-,38+,45-,54+/m0/s1.
What are the key properties of tert-butyl (3R)-4-[(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]piperidin-1-yl]-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoate?
tert-butyl (3R)-4-[(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]piperidin-1-yl]-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoate has a molecular weight of 1046.08 g/mol, XLogP of 7.28, 21 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-[(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]piperidin-1-yl]-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoate is sourced from PubChem (CID 146584022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).