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-hydroxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoate

C53H65Cl2FN8O8 — CID 146584034

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-hydroxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoate
SMILESC[C@H](NCc1c(F)cc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)N[C@@H](CO)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/C53H65Cl2FN8O8/c1-34(57-29-42-43(56)26-39(55)27-46(42)71-41-19-15-36(16-20-41)45-30-58-47(61(45)7)31-60(5)6)49(67)59-44(32-65)51(69)62(8)53(28-35-13-17-38(54)18-14-35)21-11-22-63(33-53)50(68)37(25-48(66)72-52(2,3)4)24-40-12-9-10-23-64(40)70/h9-10,12-20,23,26-27,30,34,37,44,57,65H,11,21-22,24-25,28-29,31-33H2,1-8H3,(H,59,67)/t34-,37+,44-,53+/m0/s1
InChIKeyRGTZFKNUGUWLQJ-ZVYBIXBSSA-N
MW1032.05 g/mol
LogP6.63
Rot. Bonds20

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-hydroxypropanoyl]-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-hydroxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoate (PubChem CID 146584034) has the molecular formula C53H65Cl2FN8O8 and a molecular weight of 1032.05 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-hydroxypropanoyl]-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-hydroxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoate
PubChem CID146584034
Molecular FormulaC53H65Cl2FN8O8
Molecular Weight1032.05 g/mol
Exact Mass1030.43
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-hydroxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoate
SMILESC[C@H](NCc1c(F)cc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)N[C@@H](CO)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/C53H65Cl2FN8O8/c1-34(57-29-42-43(56)26-39(55)27-46(42)71-41-19-15-36(16-20-41)45-30-58-47(61(45)7)31-60(5)6)49(67)59-44(32-65)51(69)62(8)53(28-35-13-17-38(54)18-14-35)21-11-22-63(33-53)50(68)37(25-48(66)72-52(2,3)4)24-40-12-9-10-23-64(40)70/h9-10,12-20,23,26-27,30,34,37,44,57,65H,11,21-22,24-25,28-29,31-33H2,1-8H3,(H,59,67)/t34-,37+,44-,53+/m0/s1
InChIKeyRGTZFKNUGUWLQJ-ZVYBIXBSSA-N
XLogP6.63
TPSA185.51 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001032.05
LogP ≤ 56.63
H-Bond Donors ≤ 53
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-hydroxypropanoyl]-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-hydroxypropanoyl]-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-hydroxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoate (CID 146584034) 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-hydroxypropanoyl]-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-hydroxypropanoyl]-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-hydroxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoate is C[C@H](NCc1c(F)cc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)N[C@@H](CO)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-hydroxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoate?
The InChIKey is RGTZFKNUGUWLQJ-ZVYBIXBSSA-N. The full InChI is InChI=1S/C53H65Cl2FN8O8/c1-34(57-29-42-43(56)26-39(55)27-46(42)71-41-19-15-36(16-20-41)45-30-58-47(61(45)7)31-60(5)6)49(67)59-44(32-65)51(69)62(8)53(28-35-13-17-38(54)18-14-35)21-11-22-63(33-53)50(68)37(25-48(66)72-52(2,3)4)24-40-12-9-10-23-64(40)70/h9-10,12-20,23,26-27,30,34,37,44,57,65H,11,21-22,24-25,28-29,31-33H2,1-8H3,(H,59,67)/t34-,37+,44-,53+/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-hydroxypropanoyl]-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-hydroxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoate has a molecular weight of 1032.05 g/mol, XLogP of 6.63, 20 rotatable bonds, 3 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-hydroxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoate is sourced from PubChem (CID 146584034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).