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

C35H51FN6O7S — CID 170358491

IUPACmethyl 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
SMILESCCC(C(=O)Nc1sc(C(=O)NCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)C(C)C)C(C)C)c(C)c1C(=O)OC)c1ccc(F)cc1
InChIInChI=1S/C35H51FN6O7S/c1-10-23(21-11-13-22(36)14-12-21)29(43)42-34-24(35(48)49-9)20(8)28(50-34)33(47)39-16-15-38-31(45)26(18(4)5)41-32(46)27(19(6)7)40-30(44)25(37)17(2)3/h11-14,17-19,23,25-27H,10,15-16,37H2,1-9H3,(H,38,45)(H,39,47)(H,40,44)(H,41,46)(H,42,43)/t23?,25-,26-,27-/m0/s1
InChIKeyFULDJDVWVHOXFY-HQYMAGDESA-N
MW718.89 g/mol
LogP3.23
Rot. Bonds17

About 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

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 (PubChem CID 170358491) has the molecular formula C35H51FN6O7S and a molecular weight of 718.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID170358491
Molecular FormulaC35H51FN6O7S
Molecular Weight718.89 g/mol
Exact Mass718.35
IUPAC Namemethyl 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
SMILESCCC(C(=O)Nc1sc(C(=O)NCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)C(C)C)C(C)C)c(C)c1C(=O)OC)c1ccc(F)cc1
InChIInChI=1S/C35H51FN6O7S/c1-10-23(21-11-13-22(36)14-12-21)29(43)42-34-24(35(48)49-9)20(8)28(50-34)33(47)39-16-15-38-31(45)26(18(4)5)41-32(46)27(19(6)7)40-30(44)25(37)17(2)3/h11-14,17-19,23,25-27H,10,15-16,37H2,1-9H3,(H,38,45)(H,39,47)(H,40,44)(H,41,46)(H,42,43)/t23?,25-,26-,27-/m0/s1
InChIKeyFULDJDVWVHOXFY-HQYMAGDESA-N
XLogP3.23
TPSA197.82 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.89
LogP ≤ 53.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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 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
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 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 5-(2-aminoethylcarbamoyl)-2-[2-(3,4-difluorophenyl)butanoylamino]-4-methylthiophene-3-carboxylate
CID 170358480
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
ethyl 5-(diethylcarbamoyl)-2-[(4-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 1222296
methyl 2-[(2-chloroacetyl)amino]-5-[(4-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 1130970
diethyl 5-[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 1044867
ethyl 5-(cyclopentylcarbamoyl)-2-[(4-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 4128602

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C(=O)Nc1sc(C(=O)NCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)C(C)C)C(C)C)c(C)c1C(=O)OC)c1ccc(F)cc1.
What is the InChIKey of 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?
The InChIKey is FULDJDVWVHOXFY-HQYMAGDESA-N. The full InChI is InChI=1S/C35H51FN6O7S/c1-10-23(21-11-13-22(36)14-12-21)29(43)42-34-24(35(48)49-9)20(8)28(50-34)33(47)39-16-15-38-31(45)26(18(4)5)41-32(46)27(19(6)7)40-30(44)25(37)17(2)3/h11-14,17-19,23,25-27H,10,15-16,37H2,1-9H3,(H,38,45)(H,39,47)(H,40,44)(H,41,46)(H,42,43)/t23?,25-,26-,27-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 718.89 g/mol, XLogP of 3.23, 17 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170358491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).