(2S,4R)-1-[(2S)-2-[[12-[3-[(4-aminobenzoyl)amino]-6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]indazol-1-yl]-12-oxododecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C61H70F3N11O7S — CID 171344491

IUPAC(2S,4R)-1-[(2S)-2-[[12-[3-[(4-aminobenzoyl)amino]-6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]indazol-1-yl]-12-oxododecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(NC(=O)Cn2cc(-c3ccc4c(NC(=O)c5ccc(N)cc5)nn(C(=O)CCCCCCCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)c4c3)cn2)cc1C(F)(F)F
InChIInChI=1S/C61H70F3N11O7S/c1-37-16-26-45(29-48(37)61(62,63)64)69-52(78)35-73-33-43(32-68-73)42-23-27-47-49(28-42)75(72-56(47)71-57(80)41-21-24-44(65)25-22-41)53(79)15-13-11-9-7-6-8-10-12-14-51(77)70-55(60(3,4)5)59(82)74-34-46(76)30-50(74)58(81)66-31-39-17-19-40(20-18-39)54-38(2)67-36-83-54/h16-29,32-33,36,46,50,55,76H,6-15,30-31,34-35,65H2,1-5H3,(H,66,81)(H,69,78)(H,70,77)(H,71,72,80)/t46-,50+,55-/m1/s1
InChIKeyPLBNAPRUSKNYKK-KVDJATBYSA-N
MW1158.36 g/mol
LogP10.48
Rot. Bonds23

About (2S,4R)-1-[(2S)-2-[[12-[3-[(4-aminobenzoyl)amino]-6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]indazol-1-yl]-12-oxododecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[[12-[3-[(4-aminobenzoyl)amino]-6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]indazol-1-yl]-12-oxododecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 171344491) has the molecular formula C61H70F3N11O7S and a molecular weight of 1158.36 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[12-[3-[(4-aminobenzoyl)amino]-6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]indazol-1-yl]-12-oxododecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-[[12-[3-[(4-aminobenzoyl)amino]-6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]indazol-1-yl]-12-oxododecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID171344491
Molecular FormulaC61H70F3N11O7S
Molecular Weight1158.36 g/mol
Exact Mass1157.51
IUPAC Name(2S,4R)-1-[(2S)-2-[[12-[3-[(4-aminobenzoyl)amino]-6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]indazol-1-yl]-12-oxododecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(NC(=O)Cn2cc(-c3ccc4c(NC(=O)c5ccc(N)cc5)nn(C(=O)CCCCCCCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)c4c3)cn2)cc1C(F)(F)F
InChIInChI=1S/C61H70F3N11O7S/c1-37-16-26-45(29-48(37)61(62,63)64)69-52(78)35-73-33-43(32-68-73)42-23-27-47-49(28-42)75(72-56(47)71-57(80)41-21-24-44(65)25-22-41)53(79)15-13-11-9-7-6-8-10-12-14-51(77)70-55(60(3,4)5)59(82)74-34-46(76)30-50(74)58(81)66-31-39-17-19-40(20-18-39)54-38(2)67-36-83-54/h16-29,32-33,36,46,50,55,76H,6-15,30-31,34-35,65H2,1-5H3,(H,66,81)(H,69,78)(H,70,77)(H,71,72,80)/t46-,50+,55-/m1/s1
InChIKeyPLBNAPRUSKNYKK-KVDJATBYSA-N
XLogP10.48
TPSA248.56 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001158.36
LogP ≤ 510.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (2S,4R)-1-[(2S)-2-[[12-[3-[(4-aminobenzoyl)amino]-6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]indazol-1-yl]-12-oxododecanoyl]amino]-3,3-dimethylbutanoyl]-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)-2-[[12-[3-[(4-aminobenzoyl)amino]-6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]indazol-1-yl]-12-oxododecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-[[12-[3-[(4-aminobenzoyl)amino]-6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]indazol-1-yl]-12-oxododecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 171344491) is (2S,4R)-1-[(2S)-2-[[12-[3-[(4-aminobenzoyl)amino]-6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]indazol-1-yl]-12-oxododecanoyl]amino]-3,3-dimethylbutanoyl]-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)-2-[[12-[3-[(4-aminobenzoyl)amino]-6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]indazol-1-yl]-12-oxododecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-[[12-[3-[(4-aminobenzoyl)amino]-6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]indazol-1-yl]-12-oxododecanoyl]amino]-3,3-dimethylbutanoyl]-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(N)cc5)nn(C(=O)CCCCCCCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)c4c3)cn2)cc1C(F)(F)F.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[[12-[3-[(4-aminobenzoyl)amino]-6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]indazol-1-yl]-12-oxododecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is PLBNAPRUSKNYKK-KVDJATBYSA-N. The full InChI is InChI=1S/C61H70F3N11O7S/c1-37-16-26-45(29-48(37)61(62,63)64)69-52(78)35-73-33-43(32-68-73)42-23-27-47-49(28-42)75(72-56(47)71-57(80)41-21-24-44(65)25-22-41)53(79)15-13-11-9-7-6-8-10-12-14-51(77)70-55(60(3,4)5)59(82)74-34-46(76)30-50(74)58(81)66-31-39-17-19-40(20-18-39)54-38(2)67-36-83-54/h16-29,32-33,36,46,50,55,76H,6-15,30-31,34-35,65H2,1-5H3,(H,66,81)(H,69,78)(H,70,77)(H,71,72,80)/t46-,50+,55-/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[[12-[3-[(4-aminobenzoyl)amino]-6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]indazol-1-yl]-12-oxododecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-[[12-[3-[(4-aminobenzoyl)amino]-6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]indazol-1-yl]-12-oxododecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1158.36 g/mol, XLogP of 10.48, 23 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[[12-[3-[(4-aminobenzoyl)amino]-6-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]pyrazol-4-yl]indazol-1-yl]-12-oxododecanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 171344491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).