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

C31H43FN4O7S — CID 170358546

IUPACmethyl 2-[2-(4-fluorophenyl)butanoylamino]-4-methyl-5-[2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]ethylcarbamoyl]thiophene-3-carboxylate
SMILESCCC(C(=O)Nc1sc(C(=O)NCCNC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)c(C)c1C(=O)OC)c1ccc(F)cc1
InChIInChI=1S/C31H43FN4O7S/c1-9-21(19-10-12-20(32)13-11-19)25(37)36-28-23(29(40)42-8)18(4)24(44-28)27(39)34-15-14-33-26(38)22(16-17(2)3)35-30(41)43-31(5,6)7/h10-13,17,21-22H,9,14-16H2,1-8H3,(H,33,38)(H,34,39)(H,35,41)(H,36,37)/t21?,22-/m0/s1
InChIKeyVYMFSLGMLBAOEN-KEKNWZKVSA-N
MW634.77 g/mol
LogP4.90
Rot. Bonds13

About 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

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 (PubChem CID 170358546) has the molecular formula C31H43FN4O7S and a molecular weight of 634.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 2-[2-(4-fluorophenyl)butanoylamino]-4-methyl-5-[2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]ethylcarbamoyl]thiophene-3-carboxylate
PubChem CID170358546
Molecular FormulaC31H43FN4O7S
Molecular Weight634.77 g/mol
Exact Mass634.28
IUPAC Namemethyl 2-[2-(4-fluorophenyl)butanoylamino]-4-methyl-5-[2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]ethylcarbamoyl]thiophene-3-carboxylate
SMILESCCC(C(=O)Nc1sc(C(=O)NCCNC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)c(C)c1C(=O)OC)c1ccc(F)cc1
InChIInChI=1S/C31H43FN4O7S/c1-9-21(19-10-12-20(32)13-11-19)25(37)36-28-23(29(40)42-8)18(4)24(44-28)27(39)34-15-14-33-26(38)22(16-17(2)3)35-30(41)43-31(5,6)7/h10-13,17,21-22H,9,14-16H2,1-8H3,(H,33,38)(H,34,39)(H,35,41)(H,36,37)/t21?,22-/m0/s1
InChIKeyVYMFSLGMLBAOEN-KEKNWZKVSA-N
XLogP4.90
TPSA151.93 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.77
LogP ≤ 54.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-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
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-[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
2-O-tert-butyl 4-O-methyl 3-methyl-5-[2-[3-(trifluoromethyl)phenyl]butanoylamino]thiophene-2,4-dicarboxylate
CID 170358481
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
tert-butyl N-[(2S)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 7038768
methyl (2R)-3-(4-fluorophenyl)sulfanyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
CID 146165372
ethyl 5-(diethylcarbamoyl)-2-[(4-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 1222296
methyl 4-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]benzoate
CID 59991877
methyl 4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]benzoate
CID 15540458

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C(=O)Nc1sc(C(=O)NCCNC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)c(C)c1C(=O)OC)c1ccc(F)cc1.
What is the InChIKey of 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?
The InChIKey is VYMFSLGMLBAOEN-KEKNWZKVSA-N. The full InChI is InChI=1S/C31H43FN4O7S/c1-9-21(19-10-12-20(32)13-11-19)25(37)36-28-23(29(40)42-8)18(4)24(44-28)27(39)34-15-14-33-26(38)22(16-17(2)3)35-30(41)43-31(5,6)7/h10-13,17,21-22H,9,14-16H2,1-8H3,(H,33,38)(H,34,39)(H,35,41)(H,36,37)/t21?,22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 634.77 g/mol, XLogP of 4.90, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170358546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).