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

C34H51FN6O5S — CID 175994420

IUPACN-[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
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)c1ccc(F)cc1
InChIInChI=1S/C34H51FN6O5S/c1-10-24(22-11-13-23(35)14-12-22)29(42)41-34-21(9)20(8)28(47-34)33(46)38-16-15-37-31(44)26(18(4)5)40-32(45)27(19(6)7)39-30(43)25(36)17(2)3/h11-14,17-19,24-27H,10,15-16,36H2,1-9H3,(H,37,44)(H,38,46)(H,39,43)(H,40,45)(H,41,42)/t24?,25-,26-,27-/m1/s1
InChIKeyZYHXNDQSUJQVDB-BCQPQQEMSA-N
MW674.88 g/mol
LogP3.75
Rot. Bonds16

About 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

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 (PubChem CID 175994420) has the molecular formula C34H51FN6O5S and a molecular weight of 674.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID175994420
Molecular FormulaC34H51FN6O5S
Molecular Weight674.88 g/mol
Exact Mass674.36
IUPAC NameN-[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
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)c1ccc(F)cc1
InChIInChI=1S/C34H51FN6O5S/c1-10-24(22-11-13-23(35)14-12-22)29(42)41-34-21(9)20(8)28(47-34)33(46)38-16-15-37-31(44)26(18(4)5)40-32(45)27(19(6)7)39-30(43)25(36)17(2)3/h11-14,17-19,24-27H,10,15-16,36H2,1-9H3,(H,37,44)(H,38,46)(H,39,43)(H,40,45)(H,41,42)/t24?,25-,26-,27-/m1/s1
InChIKeyZYHXNDQSUJQVDB-BCQPQQEMSA-N
XLogP3.75
TPSA171.52 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.88
LogP ≤ 53.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 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
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
2-[2-(4-fluorophenyl)butanoylamino]propanoic acid
CID 120523636
(2S)-2-amino-N-[1-(4-fluorophenyl)-2-methylpropyl]-3-methylbutanamide
CID 61180745
3-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
CID 162674551
4-[2-(4-fluorophenyl)butanoylamino]butanoic acid
CID 120513410

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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)c1ccc(F)cc1.
What is the InChIKey of 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?
The InChIKey is ZYHXNDQSUJQVDB-BCQPQQEMSA-N. The full InChI is InChI=1S/C34H51FN6O5S/c1-10-24(22-11-13-23(35)14-12-22)29(42)41-34-21(9)20(8)28(47-34)33(46)38-16-15-37-31(44)26(18(4)5)40-32(45)27(19(6)7)39-30(43)25(36)17(2)3/h11-14,17-19,24-27H,10,15-16,36H2,1-9H3,(H,37,44)(H,38,46)(H,39,43)(H,40,45)(H,41,42)/t24?,25-,26-,27-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 674.88 g/mol, XLogP of 3.75, 16 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175994420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).