4-N,5-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-imidazole-4,5-dicarboxamide;3-N,5-N-bis[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[11-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]amino]-2,11-dioxoundecyl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide;hexahydrochloride

C159H243Cl6N33O26 — CID 160955627

IUPAC4-N,5-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-imidazole-4,5-dicarboxamide;3-N,5-N-bis[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[11-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]amino]-2,11-dioxoundecyl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide;hexahydrochloride
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](CC(=O)CCCCCCCCC(=O)N[C@H]2C[C@@H](C(=O)N[C@H](C)c3ccccc3)N(C(=O)[C@@H](NC(=O)[C@@H](C)NC)C(C)(C)C)C2)C[C@H]1C(=O)N[C@H](C)c1ccccc1)C(C)(C)C.CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2nc[nH]c2C(=O)N[C@H]2C[C@@H](C(=O)N[C@H](C)c3ccccc3)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C2)C[C@H]1C(=O)N[C@H](C)c1ccccc1)C(C)(C)C.CN[C@@H](CO)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2cc(C(=O)N[C@H]3C[C@@H](C(=O)N[C@H](C)c4ccccc4)N(C(=O)[C@@H](NC(=O)[C@H](CO)NC)C(C)(C)C)C3)[nH]n2)C[C@H]1C(=O)N[C@H](C)c1ccccc1)C(C)(C)C.Cl.Cl.Cl.Cl.Cl.Cl
InChIInChI=1S/C57H89N9O8.C51H74N12O10.C51H74N12O8.6ClH/c1-36(41-25-19-17-20-26-41)60-52(71)45-32-40(34-65(45)54(73)48(56(5,6)7)63-50(69)38(3)58-11)31-44(67)29-23-15-13-14-16-24-30-47(68)62-43-33-46(53(72)61-37(2)42-27-21-18-22-28-42)66(35-43)55(74)49(57(8,9)10)64-51(70)39(4)59-12;1-28(30-17-13-11-14-18-30)54-46(70)38-21-32(24-62(38)48(72)40(50(3,4)5)58-44(68)36(26-64)52-9)56-42(66)34-23-35(61-60-34)43(67)57-33-22-39(47(71)55-29(2)31-19-15-12-16-20-31)63(25-33)49(73)41(51(6,7)8)59-45(69)37(27-65)53-10;1-28(32-19-15-13-16-20-32)56-44(66)36-23-34(25-62(36)48(70)40(50(5,6)7)60-42(64)30(3)52-11)58-46(68)38-39(55-27-54-38)47(69)59-35-24-37(45(67)57-29(2)33-21-17-14-18-22-33)63(26-35)49(71)41(51(8,9)10)61-43(65)31(4)53-12;;;;;;/h17-22,25-28,36-40,43,45-46,48-49,58-59H,13-16,23-24,29-35H2,1-12H3,(H,60,71)(H,61,72)(H,62,68)(H,63,69)(H,64,70);11-20,23,28-29,32-33,36-41,52-53,64-65H,21-22,24-27H2,1-10H3,(H,54,70)(H,55,71)(H,56,66)(H,57,67)(H,58,68)(H,59,69)(H,60,61);13-22,27-31,34-37,40-41,52-53H,23-26H2,1-12H3,(H,54,55)(H,56,66)(H,57,67)(H,58,68)(H,59,69)(H,60,64)(H,61,65);6*1H/t36-,37-,38+,39-,40+,43+,45+,46+,48-,49-;28-,29-,32+,33+,36+,37+,38+,39+,40-,41-;28-,29-,30+,31+,34+,35+,36+,37+,40-,41-;;;;;;/m111....../s1
InChIKeyGAIIEMVYBGHHGT-VADGENOMSA-N
MW3245.62 g/mol
LogP9.56
Rot. Bonds64

About 4-N,5-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-imidazole-4,5-dicarboxamide;3-N,5-N-bis[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[11-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]amino]-2,11-dioxoundecyl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide;hexahydrochloride

4-N,5-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-imidazole-4,5-dicarboxamide;3-N,5-N-bis[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[11-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]amino]-2,11-dioxoundecyl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide;hexahydrochloride (PubChem CID 160955627) has the molecular formula C159H243Cl6N33O26 and a molecular weight of 3245.62 g/mol. Its IUPAC name is 4-N,5-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-imidazole-4,5-dicarboxamide;3-N,5-N-bis[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[11-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]amino]-2,11-dioxoundecyl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide;hexahydrochloride.

Molecular Properties

Compound Name4-N,5-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-imidazole-4,5-dicarboxamide;3-N,5-N-bis[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[11-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]amino]-2,11-dioxoundecyl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide;hexahydrochloride
PubChem CID160955627
Molecular FormulaC159H243Cl6N33O26
Molecular Weight3245.62 g/mol
Exact Mass3240.68
IUPAC Name4-N,5-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-imidazole-4,5-dicarboxamide;3-N,5-N-bis[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[11-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]amino]-2,11-dioxoundecyl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide;hexahydrochloride
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](CC(=O)CCCCCCCCC(=O)N[C@H]2C[C@@H](C(=O)N[C@H](C)c3ccccc3)N(C(=O)[C@@H](NC(=O)[C@@H](C)NC)C(C)(C)C)C2)C[C@H]1C(=O)N[C@H](C)c1ccccc1)C(C)(C)C.CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2nc[nH]c2C(=O)N[C@H]2C[C@@H](C(=O)N[C@H](C)c3ccccc3)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C2)C[C@H]1C(=O)N[C@H](C)c1ccccc1)C(C)(C)C.CN[C@@H](CO)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2cc(C(=O)N[C@H]3C[C@@H](C(=O)N[C@H](C)c4ccccc4)N(C(=O)[C@@H](NC(=O)[C@H](CO)NC)C(C)(C)C)C3)[nH]n2)C[C@H]1C(=O)N[C@H](C)c1ccccc1)C(C)(C)C.Cl.Cl.Cl.Cl.Cl.Cl
InChIInChI=1S/C57H89N9O8.C51H74N12O10.C51H74N12O8.6ClH/c1-36(41-25-19-17-20-26-41)60-52(71)45-32-40(34-65(45)54(73)48(56(5,6)7)63-50(69)38(3)58-11)31-44(67)29-23-15-13-14-16-24-30-47(68)62-43-33-46(53(72)61-37(2)42-27-21-18-22-28-42)66(35-43)55(74)49(57(8,9)10)64-51(70)39(4)59-12;1-28(30-17-13-11-14-18-30)54-46(70)38-21-32(24-62(38)48(72)40(50(3,4)5)58-44(68)36(26-64)52-9)56-42(66)34-23-35(61-60-34)43(67)57-33-22-39(47(71)55-29(2)31-19-15-12-16-20-31)63(25-33)49(73)41(51(6,7)8)59-45(69)37(27-65)53-10;1-28(32-19-15-13-16-20-32)56-44(66)36-23-34(25-62(36)48(70)40(50(5,6)7)60-42(64)30(3)52-11)58-46(68)38-39(55-27-54-38)47(69)59-35-24-37(45(67)57-29(2)33-21-17-14-18-22-33)63(26-35)49(71)41(51(8,9)10)61-43(65)31(4)53-12;;;;;;/h17-22,25-28,36-40,43,45-46,48-49,58-59H,13-16,23-24,29-35H2,1-12H3,(H,60,71)(H,61,72)(H,62,68)(H,63,69)(H,64,70);11-20,23,28-29,32-33,36-41,52-53,64-65H,21-22,24-27H2,1-10H3,(H,54,70)(H,55,71)(H,56,66)(H,57,67)(H,58,68)(H,59,69)(H,60,61);13-22,27-31,34-37,40-41,52-53H,23-26H2,1-12H3,(H,54,55)(H,56,66)(H,57,67)(H,58,68)(H,59,69)(H,60,64)(H,61,65);6*1H/t36-,37-,38+,39-,40+,43+,45+,46+,48-,49-;28-,29-,32+,33+,36+,37+,38+,39+,40-,41-;28-,29-,30+,31+,34+,35+,36+,37+,40-,41-;;;;;;/m111....../s1
InChIKeyGAIIEMVYBGHHGT-VADGENOMSA-N
XLogP9.56
TPSA803.63 Ų
H-Bond Donors27
H-Bond Acceptors34
Rotatable Bonds64
Heavy Atoms224
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003245.62
LogP ≤ 59.56
H-Bond Donors ≤ 527
H-Bond Acceptors ≤ 1034

Analyze 4-N,5-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-imidazole-4,5-dicarboxamide;3-N,5-N-bis[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[11-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]amino]-2,11-dioxoundecyl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide;hexahydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-N,5-N-bis[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]-1H-imidazole-4,5-dicarboxamide
CID 76772645
5-N-[(3S,5S)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-3-N-[(3S)-1-[(2R)-3-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide
CID 53232926
1-N,3-N-bis[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide
CID 88912778
(4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[(5S)-6-[[(2S)-3,3-dimethyl-1-[[(2S)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-[[(2S)-2-(methylamino)propanoyl]amino]-2,6-dioxohexyl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide
CID 58384565
3-N,5-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide
CID 58384260
3-N,5-N-bis[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide
CID 123486102
3-N,5-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-3-N,5-N-dimethyl-1H-pyrazole-3,5-dicarboxamide;methane;3-N-[(3S,5S)-1-[(2S,3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-5-N-[(3S,5S)-1-[(3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide;tetrahydrochloride
CID 161434516
3-N,5-N-bis[(3S,5S)-1-[(2S,3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide;dihydrochloride
CID 157166359
1-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-3-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]-5-hydroxybenzene-1,3-dicarboxamide;dihydrochloride
CID 162333942
5-N-[(3S,5S)-1-[(2R)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]-3-N-[(3S)-5-(9H-fluoren-9-ylcarbamoyl)-1-[(2R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide;dihydrochloride
CID 53232707
N,N'-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]but-2-enediamide
CID 123178992
3-N-[(3S,5S)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1-methyl-5-N-[(3S)-1-[(2R)-3-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]pyrazole-3,5-dicarboxamide
CID 53232819

Frequently Asked Questions

What is the IUPAC name of 4-N,5-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-imidazole-4,5-dicarboxamide;3-N,5-N-bis[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[11-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]amino]-2,11-dioxoundecyl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide;hexahydrochloride?
The IUPAC name of 4-N,5-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-imidazole-4,5-dicarboxamide;3-N,5-N-bis[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[11-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]amino]-2,11-dioxoundecyl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide;hexahydrochloride (CID 160955627) is 4-N,5-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-imidazole-4,5-dicarboxamide;3-N,5-N-bis[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[11-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]amino]-2,11-dioxoundecyl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide;hexahydrochloride.
What is the SMILES notation for 4-N,5-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-imidazole-4,5-dicarboxamide;3-N,5-N-bis[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[11-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]amino]-2,11-dioxoundecyl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide;hexahydrochloride?
The canonical SMILES for 4-N,5-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-imidazole-4,5-dicarboxamide;3-N,5-N-bis[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[11-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]amino]-2,11-dioxoundecyl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide;hexahydrochloride is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](CC(=O)CCCCCCCCC(=O)N[C@H]2C[C@@H](C(=O)N[C@H](C)c3ccccc3)N(C(=O)[C@@H](NC(=O)[C@@H](C)NC)C(C)(C)C)C2)C[C@H]1C(=O)N[C@H](C)c1ccccc1)C(C)(C)C.CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2nc[nH]c2C(=O)N[C@H]2C[C@@H](C(=O)N[C@H](C)c3ccccc3)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C2)C[C@H]1C(=O)N[C@H](C)c1ccccc1)C(C)(C)C.CN[C@@H](CO)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2cc(C(=O)N[C@H]3C[C@@H](C(=O)N[C@H](C)c4ccccc4)N(C(=O)[C@@H](NC(=O)[C@H](CO)NC)C(C)(C)C)C3)[nH]n2)C[C@H]1C(=O)N[C@H](C)c1ccccc1)C(C)(C)C.Cl.Cl.Cl.Cl.Cl.Cl.
What is the InChIKey of 4-N,5-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-imidazole-4,5-dicarboxamide;3-N,5-N-bis[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[11-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]amino]-2,11-dioxoundecyl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide;hexahydrochloride?
The InChIKey is GAIIEMVYBGHHGT-VADGENOMSA-N. The full InChI is InChI=1S/C57H89N9O8.C51H74N12O10.C51H74N12O8.6ClH/c1-36(41-25-19-17-20-26-41)60-52(71)45-32-40(34-65(45)54(73)48(56(5,6)7)63-50(69)38(3)58-11)31-44(67)29-23-15-13-14-16-24-30-47(68)62-43-33-46(53(72)61-37(2)42-27-21-18-22-28-42)66(35-43)55(74)49(57(8,9)10)64-51(70)39(4)59-12;1-28(30-17-13-11-14-18-30)54-46(70)38-21-32(24-62(38)48(72)40(50(3,4)5)58-44(68)36(26-64)52-9)56-42(66)34-23-35(61-60-34)43(67)57-33-22-39(47(71)55-29(2)31-19-15-12-16-20-31)63(25-33)49(73)41(51(6,7)8)59-45(69)37(27-65)53-10;1-28(32-19-15-13-16-20-32)56-44(66)36-23-34(25-62(36)48(70)40(50(5,6)7)60-42(64)30(3)52-11)58-46(68)38-39(55-27-54-38)47(69)59-35-24-37(45(67)57-29(2)33-21-17-14-18-22-33)63(26-35)49(71)41(51(8,9)10)61-43(65)31(4)53-12;;;;;;/h17-22,25-28,36-40,43,45-46,48-49,58-59H,13-16,23-24,29-35H2,1-12H3,(H,60,71)(H,61,72)(H,62,68)(H,63,69)(H,64,70);11-20,23,28-29,32-33,36-41,52-53,64-65H,21-22,24-27H2,1-10H3,(H,54,70)(H,55,71)(H,56,66)(H,57,67)(H,58,68)(H,59,69)(H,60,61);13-22,27-31,34-37,40-41,52-53H,23-26H2,1-12H3,(H,54,55)(H,56,66)(H,57,67)(H,58,68)(H,59,69)(H,60,64)(H,61,65);6*1H/t36-,37-,38+,39-,40+,43+,45+,46+,48-,49-;28-,29-,32+,33+,36+,37+,38+,39+,40-,41-;28-,29-,30+,31+,34+,35+,36+,37+,40-,41-;;;;;;/m111....../s1.
What are the key properties of 4-N,5-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-imidazole-4,5-dicarboxamide;3-N,5-N-bis[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[11-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]amino]-2,11-dioxoundecyl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide;hexahydrochloride?
4-N,5-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-imidazole-4,5-dicarboxamide;3-N,5-N-bis[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[11-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]amino]-2,11-dioxoundecyl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide;hexahydrochloride has a molecular weight of 3245.62 g/mol, XLogP of 9.56, 64 rotatable bonds, 27 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,5-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-imidazole-4,5-dicarboxamide;3-N,5-N-bis[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[11-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]amino]-2,11-dioxoundecyl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide;hexahydrochloride is sourced from PubChem (CID 160955627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).