1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(2-fluoro-5-methylphenyl)carbamoyloxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

C30H41FN4O8 — CID 15958706

IUPAC1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(2-fluoro-5-methylphenyl)carbamoyloxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
SMILESC=CC1CC1(NC(=O)[C@@H]1C[C@@H](OC(=O)Nc2cc(C)ccc2F)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)O
InChIInChI=1S/C30H41FN4O8/c1-9-17-14-30(17,25(38)39)34-23(36)21-13-18(42-26(40)32-20-12-16(2)10-11-19(20)31)15-35(21)24(37)22(28(3,4)5)33-27(41)43-29(6,7)8/h9-12,17-18,21-22H,1,13-15H2,2-8H3,(H,32,40)(H,33,41)(H,34,36)(H,38,39)/t17?,18-,21+,22-,30?/m1/s1
InChIKeyNNMMAPXKQNPLEV-WGPOKXJBSA-N
MW604.68 g/mol
LogP3.74
Rot. Bonds8

About 1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(2-fluoro-5-methylphenyl)carbamoyloxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(2-fluoro-5-methylphenyl)carbamoyloxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (PubChem CID 15958706) has the molecular formula C30H41FN4O8 and a molecular weight of 604.68 g/mol. Its IUPAC name is 1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(2-fluoro-5-methylphenyl)carbamoyloxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(2-fluoro-5-methylphenyl)carbamoyloxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
PubChem CID15958706
Molecular FormulaC30H41FN4O8
Molecular Weight604.68 g/mol
Exact Mass604.29
IUPAC Name1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(2-fluoro-5-methylphenyl)carbamoyloxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
SMILESC=CC1CC1(NC(=O)[C@@H]1C[C@@H](OC(=O)Nc2cc(C)ccc2F)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)O
InChIInChI=1S/C30H41FN4O8/c1-9-17-14-30(17,25(38)39)34-23(36)21-13-18(42-26(40)32-20-12-16(2)10-11-19(20)31)15-35(21)24(37)22(28(3,4)5)33-27(41)43-29(6,7)8/h9-12,17-18,21-22H,1,13-15H2,2-8H3,(H,32,40)(H,33,41)(H,34,36)(H,38,39)/t17?,18-,21+,22-,30?/m1/s1
InChIKeyNNMMAPXKQNPLEV-WGPOKXJBSA-N
XLogP3.74
TPSA163.37 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.68
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(2-fluoro-5-methylphenyl)carbamoyloxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(2-fluoro-5-methylphenyl)carbamoyloxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(2-fluoro-5-methylphenyl)carbamoyloxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (CID 15958706) is 1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(2-fluoro-5-methylphenyl)carbamoyloxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(2-fluoro-5-methylphenyl)carbamoyloxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(2-fluoro-5-methylphenyl)carbamoyloxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is C=CC1CC1(NC(=O)[C@@H]1C[C@@H](OC(=O)Nc2cc(C)ccc2F)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)O.
What is the InChIKey of 1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(2-fluoro-5-methylphenyl)carbamoyloxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?
The InChIKey is NNMMAPXKQNPLEV-WGPOKXJBSA-N. The full InChI is InChI=1S/C30H41FN4O8/c1-9-17-14-30(17,25(38)39)34-23(36)21-13-18(42-26(40)32-20-12-16(2)10-11-19(20)31)15-35(21)24(37)22(28(3,4)5)33-27(41)43-29(6,7)8/h9-12,17-18,21-22H,1,13-15H2,2-8H3,(H,32,40)(H,33,41)(H,34,36)(H,38,39)/t17?,18-,21+,22-,30?/m1/s1.
What are the key properties of 1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(2-fluoro-5-methylphenyl)carbamoyloxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?
1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(2-fluoro-5-methylphenyl)carbamoyloxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid has a molecular weight of 604.68 g/mol, XLogP of 3.74, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(2-fluoro-5-methylphenyl)carbamoyloxy]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 15958706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).