(2S,4R)-1-[(2S)-3,3-dimethyl-2-[7-[4-[6-[4-[[6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]carbamoyl]anilino]-6-oxohexanoyl]piperazin-1-yl]heptanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C66H78F3N13O8S — CID 171343585

IUPAC(2S,4R)-1-[(2S)-3,3-dimethyl-2-[7-[4-[6-[4-[[6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]carbamoyl]anilino]-6-oxohexanoyl]piperazin-1-yl]heptanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(NC(=O)Cn2cc(-c3ccc4c(NC(=O)c5ccc(NC(=O)CCCCC(=O)N6CCN(CCCCCCC(=O)N[C@H](C(=O)N7C[C@H](O)C[C@H]7C(=O)NCc7ccc(-c8scnc8C)cc7)C(C)(C)C)CC6)cc5)n[nH]c4c3)cn2)cc1C(F)(F)F
InChIInChI=1S/C66H78F3N13O8S/c1-41-15-23-49(33-52(41)66(67,68)69)74-57(86)39-81-37-47(36-72-81)46-22-26-51-53(32-46)77-78-61(51)76-62(88)45-20-24-48(25-21-45)73-55(84)13-9-10-14-58(87)80-30-28-79(29-31-80)27-11-7-6-8-12-56(85)75-60(65(3,4)5)64(90)82-38-50(83)34-54(82)63(89)70-35-43-16-18-44(19-17-43)59-42(2)71-40-91-59/h15-26,32-33,36-37,40,50,54,60,83H,6-14,27-31,34-35,38-39H2,1-5H3,(H,70,89)(H,73,84)(H,74,86)(H,75,85)(H2,76,77,78,88)/t50-,54+,60-/m1/s1
InChIKeySVVPYQZZEPKRFE-DWIBGWASSA-N
MW1270.49 g/mol
LogP9.48
Rot. Bonds25

About (2S,4R)-1-[(2S)-3,3-dimethyl-2-[7-[4-[6-[4-[[6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]carbamoyl]anilino]-6-oxohexanoyl]piperazin-1-yl]heptanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-3,3-dimethyl-2-[7-[4-[6-[4-[[6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]carbamoyl]anilino]-6-oxohexanoyl]piperazin-1-yl]heptanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 171343585) has the molecular formula C66H78F3N13O8S and a molecular weight of 1270.49 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[7-[4-[6-[4-[[6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]carbamoyl]anilino]-6-oxohexanoyl]piperazin-1-yl]heptanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-3,3-dimethyl-2-[7-[4-[6-[4-[[6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]carbamoyl]anilino]-6-oxohexanoyl]piperazin-1-yl]heptanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID171343585
Molecular FormulaC66H78F3N13O8S
Molecular Weight1270.49 g/mol
Exact Mass1269.58
IUPAC Name(2S,4R)-1-[(2S)-3,3-dimethyl-2-[7-[4-[6-[4-[[6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]carbamoyl]anilino]-6-oxohexanoyl]piperazin-1-yl]heptanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(NC(=O)Cn2cc(-c3ccc4c(NC(=O)c5ccc(NC(=O)CCCCC(=O)N6CCN(CCCCCCC(=O)N[C@H](C(=O)N7C[C@H](O)C[C@H]7C(=O)NCc7ccc(-c8scnc8C)cc7)C(C)(C)C)CC6)cc5)n[nH]c4c3)cn2)cc1C(F)(F)F
InChIInChI=1S/C66H78F3N13O8S/c1-41-15-23-49(33-52(41)66(67,68)69)74-57(86)39-81-37-47(36-72-81)46-22-26-51-53(32-46)77-78-61(51)76-62(88)45-20-24-48(25-21-45)73-55(84)13-9-10-14-58(87)80-30-28-79(29-31-80)27-11-7-6-8-12-56(85)75-60(65(3,4)5)64(90)82-38-50(83)34-54(82)63(89)70-35-43-16-18-44(19-17-43)59-42(2)71-40-91-59/h15-26,32-33,36-37,40,50,54,60,83H,6-14,27-31,34-35,38-39H2,1-5H3,(H,70,89)(H,73,84)(H,74,86)(H,75,85)(H2,76,77,78,88)/t50-,54+,60-/m1/s1
InChIKeySVVPYQZZEPKRFE-DWIBGWASSA-N
XLogP9.48
TPSA268.98 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001270.49
LogP ≤ 59.48
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (2S,4R)-1-[(2S)-3,3-dimethyl-2-[7-[4-[6-[4-[[6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]carbamoyl]anilino]-6-oxohexanoyl]piperazin-1-yl]heptanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[7-[4-[6-[4-[[6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]carbamoyl]anilino]-6-oxohexanoyl]piperazin-1-yl]heptanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[7-[4-[6-[4-[[6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]carbamoyl]anilino]-6-oxohexanoyl]piperazin-1-yl]heptanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 171343585) is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[7-[4-[6-[4-[[6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]carbamoyl]anilino]-6-oxohexanoyl]piperazin-1-yl]heptanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[7-[4-[6-[4-[[6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]carbamoyl]anilino]-6-oxohexanoyl]piperazin-1-yl]heptanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[7-[4-[6-[4-[[6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]carbamoyl]anilino]-6-oxohexanoyl]piperazin-1-yl]heptanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ccc(NC(=O)Cn2cc(-c3ccc4c(NC(=O)c5ccc(NC(=O)CCCCC(=O)N6CCN(CCCCCCC(=O)N[C@H](C(=O)N7C[C@H](O)C[C@H]7C(=O)NCc7ccc(-c8scnc8C)cc7)C(C)(C)C)CC6)cc5)n[nH]c4c3)cn2)cc1C(F)(F)F.
What is the InChIKey of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[7-[4-[6-[4-[[6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]carbamoyl]anilino]-6-oxohexanoyl]piperazin-1-yl]heptanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is SVVPYQZZEPKRFE-DWIBGWASSA-N. The full InChI is InChI=1S/C66H78F3N13O8S/c1-41-15-23-49(33-52(41)66(67,68)69)74-57(86)39-81-37-47(36-72-81)46-22-26-51-53(32-46)77-78-61(51)76-62(88)45-20-24-48(25-21-45)73-55(84)13-9-10-14-58(87)80-30-28-79(29-31-80)27-11-7-6-8-12-56(85)75-60(65(3,4)5)64(90)82-38-50(83)34-54(82)63(89)70-35-43-16-18-44(19-17-43)59-42(2)71-40-91-59/h15-26,32-33,36-37,40,50,54,60,83H,6-14,27-31,34-35,38-39H2,1-5H3,(H,70,89)(H,73,84)(H,74,86)(H,75,85)(H2,76,77,78,88)/t50-,54+,60-/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[7-[4-[6-[4-[[6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]carbamoyl]anilino]-6-oxohexanoyl]piperazin-1-yl]heptanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-3,3-dimethyl-2-[7-[4-[6-[4-[[6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]carbamoyl]anilino]-6-oxohexanoyl]piperazin-1-yl]heptanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1270.49 g/mol, XLogP of 9.48, 25 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[7-[4-[6-[4-[[6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]-1H-indazol-3-yl]carbamoyl]anilino]-6-oxohexanoyl]piperazin-1-yl]heptanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 171343585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).