methyl (2S)-1-[(4S)-4-[[(2S)-2-[[(2S)-3-(3,4-dimethylphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate

C35H56N4O5 — CID 90984683

IUPACmethyl (2S)-1-[(4S)-4-[[(2S)-2-[[(2S)-3-(3,4-dimethylphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate
SMILESCN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](C=C(C)C(=O)N1CCC[C@H]1C(=O)OC)C(C)C)C(C)(C)C)C(C)(C)c1ccc(C)c(C)c1
InChIInChI=1S/C35H56N4O5/c1-21(2)27(20-24(5)31(41)39-18-14-15-26(39)33(43)44-13)38(12)32(42)29(34(6,7)8)37-30(40)28(36-11)35(9,10)25-17-16-22(3)23(4)19-25/h16-17,19-21,26-29,36H,14-15,18H2,1-13H3,(H,37,40)/t26-,27+,28+,29+/m0/s1
InChIKeyWFQOBPYJVNOFOW-AMSOURPBSA-N
MW612.86 g/mol
LogP4.29
Rot. Bonds11

About methyl (2S)-1-[(4S)-4-[[(2S)-2-[[(2S)-3-(3,4-dimethylphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[(4S)-4-[[(2S)-2-[[(2S)-3-(3,4-dimethylphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate (PubChem CID 90984683) has the molecular formula C35H56N4O5 and a molecular weight of 612.86 g/mol. Its IUPAC name is methyl (2S)-1-[(4S)-4-[[(2S)-2-[[(2S)-3-(3,4-dimethylphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(4S)-4-[[(2S)-2-[[(2S)-3-(3,4-dimethylphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate
PubChem CID90984683
Molecular FormulaC35H56N4O5
Molecular Weight612.86 g/mol
Exact Mass612.43
IUPAC Namemethyl (2S)-1-[(4S)-4-[[(2S)-2-[[(2S)-3-(3,4-dimethylphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate
SMILESCN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](C=C(C)C(=O)N1CCC[C@H]1C(=O)OC)C(C)C)C(C)(C)C)C(C)(C)c1ccc(C)c(C)c1
InChIInChI=1S/C35H56N4O5/c1-21(2)27(20-24(5)31(41)39-18-14-15-26(39)33(43)44-13)38(12)32(42)29(34(6,7)8)37-30(40)28(36-11)35(9,10)25-17-16-22(3)23(4)19-25/h16-17,19-21,26-29,36H,14-15,18H2,1-13H3,(H,37,40)/t26-,27+,28+,29+/m0/s1
InChIKeyWFQOBPYJVNOFOW-AMSOURPBSA-N
XLogP4.29
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.86
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (2S)-1-[(4S)-4-[[(2S)-2-[[(2S)-3-(3,4-dimethylphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(4S)-4-[[(2S)-2-[[(2S)-3-(3,4-dimethylphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(4S)-4-[[(2S)-2-[[(2S)-3-(3,4-dimethylphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate (CID 90984683) is methyl (2S)-1-[(4S)-4-[[(2S)-2-[[(2S)-3-(3,4-dimethylphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(4S)-4-[[(2S)-2-[[(2S)-3-(3,4-dimethylphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(4S)-4-[[(2S)-2-[[(2S)-3-(3,4-dimethylphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate is CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](C=C(C)C(=O)N1CCC[C@H]1C(=O)OC)C(C)C)C(C)(C)C)C(C)(C)c1ccc(C)c(C)c1.
What is the InChIKey of methyl (2S)-1-[(4S)-4-[[(2S)-2-[[(2S)-3-(3,4-dimethylphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate?
The InChIKey is WFQOBPYJVNOFOW-AMSOURPBSA-N. The full InChI is InChI=1S/C35H56N4O5/c1-21(2)27(20-24(5)31(41)39-18-14-15-26(39)33(43)44-13)38(12)32(42)29(34(6,7)8)37-30(40)28(36-11)35(9,10)25-17-16-22(3)23(4)19-25/h16-17,19-21,26-29,36H,14-15,18H2,1-13H3,(H,37,40)/t26-,27+,28+,29+/m0/s1.
What are the key properties of methyl (2S)-1-[(4S)-4-[[(2S)-2-[[(2S)-3-(3,4-dimethylphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[(4S)-4-[[(2S)-2-[[(2S)-3-(3,4-dimethylphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate has a molecular weight of 612.86 g/mol, XLogP of 4.29, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(4S)-4-[[(2S)-2-[[(2S)-3-(3,4-dimethylphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 90984683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).