methyl 5-[4-[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]piperazine-1-carbonyl]-2-[2-(4-fluorophenyl)butanoylamino]-4-methylthiophene-3-carboxylate

C37H53FN6O7S — CID 170358472

IUPACmethyl 5-[4-[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]piperazine-1-carbonyl]-2-[2-(4-fluorophenyl)butanoylamino]-4-methylthiophene-3-carboxylate
SMILESCCC(C(=O)Nc1sc(C(=O)N2CCN(C(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](N)C(C)C)C(C)C)C(C)C)CC2)c(C)c1C(=O)OC)c1ccc(F)cc1
InChIInChI=1S/C37H53FN6O7S/c1-10-25(23-11-13-24(38)14-12-23)31(45)42-34-26(37(50)51-9)22(8)30(52-34)36(49)44-17-15-43(16-18-44)35(48)29(21(6)7)41-33(47)28(20(4)5)40-32(46)27(39)19(2)3/h11-14,19-21,25,27-29H,10,15-18,39H2,1-9H3,(H,40,46)(H,41,47)(H,42,45)/t25?,27-,28-,29-/m1/s1
InChIKeyAVGPUNQABRTXAF-VZXWBTEVSA-N
MW744.93 g/mol
LogP3.66
Rot. Bonds14

About methyl 5-[4-[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]piperazine-1-carbonyl]-2-[2-(4-fluorophenyl)butanoylamino]-4-methylthiophene-3-carboxylate

methyl 5-[4-[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]piperazine-1-carbonyl]-2-[2-(4-fluorophenyl)butanoylamino]-4-methylthiophene-3-carboxylate (PubChem CID 170358472) has the molecular formula C37H53FN6O7S and a molecular weight of 744.93 g/mol. Its IUPAC name is methyl 5-[4-[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]piperazine-1-carbonyl]-2-[2-(4-fluorophenyl)butanoylamino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]piperazine-1-carbonyl]-2-[2-(4-fluorophenyl)butanoylamino]-4-methylthiophene-3-carboxylate
PubChem CID170358472
Molecular FormulaC37H53FN6O7S
Molecular Weight744.93 g/mol
Exact Mass744.37
IUPAC Namemethyl 5-[4-[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]piperazine-1-carbonyl]-2-[2-(4-fluorophenyl)butanoylamino]-4-methylthiophene-3-carboxylate
SMILESCCC(C(=O)Nc1sc(C(=O)N2CCN(C(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](N)C(C)C)C(C)C)C(C)C)CC2)c(C)c1C(=O)OC)c1ccc(F)cc1
InChIInChI=1S/C37H53FN6O7S/c1-10-25(23-11-13-24(38)14-12-23)31(45)42-34-26(37(50)51-9)22(8)30(52-34)36(49)44-17-15-43(16-18-44)35(48)29(21(6)7)41-33(47)28(20(4)5)40-32(46)27(39)19(2)3/h11-14,19-21,25,27-29H,10,15-18,39H2,1-9H3,(H,40,46)(H,41,47)(H,42,45)/t25?,27-,28-,29-/m1/s1
InChIKeyAVGPUNQABRTXAF-VZXWBTEVSA-N
XLogP3.66
TPSA180.24 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500744.93
LogP ≤ 53.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl 5-[4-[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]piperazine-1-carbonyl]-2-[2-(4-fluorophenyl)butanoylamino]-4-methylthiophene-3-carboxylate with MolForge

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Related Compounds

methyl 5-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]ethylcarbamoyl]-2-[2-(4-fluorophenyl)butanoylamino]-4-methylthiophene-3-carboxylate
CID 170358491
methyl 5-[2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]ethylcarbamoyl]-2-[2-(4-fluorophenyl)butanoylamino]-4-methylthiophene-3-carboxylate
CID 170358535
methyl 5-[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]ethylcarbamoyl]-2-[2-(4-fluorophenyl)butanoylamino]-4-methylthiophene-3-carboxylate
CID 170358530
N-[2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]ethyl]-5-[2-(4-fluorophenyl)butanoylamino]-3,4-dimethylthiophene-2-carboxamide
CID 175994420
methyl 2-[2-(4-fluorophenyl)butanoylamino]-4-methyl-5-[2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]ethylcarbamoyl]thiophene-3-carboxylate
CID 170358546
methyl 5-(2-aminoethylcarbamoyl)-2-[2-(3,4-difluorophenyl)butanoylamino]-4-methylthiophene-3-carboxylate
CID 170358480
methyl 2-[2-(4-fluorophenyl)butanoylamino]-4-methyl-5-[2-[[2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]ethylcarbamoyl]thiophene-3-carboxylate
CID 175994403
methyl 4-methyl-2-(propanoylamino)-5-(pyrrolidine-1-carbonyl)thiophene-3-carboxylate
CID 17063743
methyl 4-methyl-5-[2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]ethylcarbamoyl]-2-[2-[4-(trifluoromethyl)phenyl]butanoylamino]thiophene-3-carboxylate
CID 175994368
N-[1-(4-ethylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-2-phenylbutanamide
CID 42697418
methyl 2-[(4-methoxybenzoyl)amino]-4-methyl-5-(piperidine-1-carbonyl)thiophene-3-carboxylate
CID 1131159
diethyl 5-[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 1044867

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]piperazine-1-carbonyl]-2-[2-(4-fluorophenyl)butanoylamino]-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 5-[4-[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]piperazine-1-carbonyl]-2-[2-(4-fluorophenyl)butanoylamino]-4-methylthiophene-3-carboxylate (CID 170358472) is methyl 5-[4-[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]piperazine-1-carbonyl]-2-[2-(4-fluorophenyl)butanoylamino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 5-[4-[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]piperazine-1-carbonyl]-2-[2-(4-fluorophenyl)butanoylamino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 5-[4-[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]piperazine-1-carbonyl]-2-[2-(4-fluorophenyl)butanoylamino]-4-methylthiophene-3-carboxylate is CCC(C(=O)Nc1sc(C(=O)N2CCN(C(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](N)C(C)C)C(C)C)C(C)C)CC2)c(C)c1C(=O)OC)c1ccc(F)cc1.
What is the InChIKey of methyl 5-[4-[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]piperazine-1-carbonyl]-2-[2-(4-fluorophenyl)butanoylamino]-4-methylthiophene-3-carboxylate?
The InChIKey is AVGPUNQABRTXAF-VZXWBTEVSA-N. The full InChI is InChI=1S/C37H53FN6O7S/c1-10-25(23-11-13-24(38)14-12-23)31(45)42-34-26(37(50)51-9)22(8)30(52-34)36(49)44-17-15-43(16-18-44)35(48)29(21(6)7)41-33(47)28(20(4)5)40-32(46)27(39)19(2)3/h11-14,19-21,25,27-29H,10,15-18,39H2,1-9H3,(H,40,46)(H,41,47)(H,42,45)/t25?,27-,28-,29-/m1/s1.
What are the key properties of methyl 5-[4-[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]piperazine-1-carbonyl]-2-[2-(4-fluorophenyl)butanoylamino]-4-methylthiophene-3-carboxylate?
methyl 5-[4-[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]piperazine-1-carbonyl]-2-[2-(4-fluorophenyl)butanoylamino]-4-methylthiophene-3-carboxylate has a molecular weight of 744.93 g/mol, XLogP of 3.66, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]piperazine-1-carbonyl]-2-[2-(4-fluorophenyl)butanoylamino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 170358472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).