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

C33H52N4O5 — CID 10218622

IUPACmethyl (2S)-1-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-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)c1ccccc1
InChIInChI=1S/C33H52N4O5/c1-21(2)25(20-22(3)29(39)37-19-15-18-24(37)31(41)42-11)36(10)30(40)27(32(4,5)6)35-28(38)26(34-9)33(7,8)23-16-13-12-14-17-23/h12-14,16-17,20-21,24-27,34H,15,18-19H2,1-11H3,(H,35,38)/b22-20+/t24-,25+,26+,27+/m0/s1
InChIKeyDJTBTUNHHDQLNR-DUEBQHBBSA-N
MW584.80 g/mol
LogP3.68
Rot. Bonds11

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

methyl (2S)-1-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate (PubChem CID 10218622) has the molecular formula C33H52N4O5 and a molecular weight of 584.80 g/mol. Its IUPAC name is methyl (2S)-1-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate
PubChem CID10218622
Molecular FormulaC33H52N4O5
Molecular Weight584.80 g/mol
Exact Mass584.39
IUPAC Namemethyl (2S)-1-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-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)c1ccccc1
InChIInChI=1S/C33H52N4O5/c1-21(2)25(20-22(3)29(39)37-19-15-18-24(37)31(41)42-11)36(10)30(40)27(32(4,5)6)35-28(38)26(34-9)33(7,8)23-16-13-12-14-17-23/h12-14,16-17,20-21,24-27,34H,15,18-19H2,1-11H3,(H,35,38)/b22-20+/t24-,25+,26+,27+/m0/s1
InChIKeyDJTBTUNHHDQLNR-DUEBQHBBSA-N
XLogP3.68
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.80
LogP ≤ 53.68
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-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate (CID 10218622) is methyl (2S)-1-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-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)c1ccccc1.
What is the InChIKey of methyl (2S)-1-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate?
The InChIKey is DJTBTUNHHDQLNR-DUEBQHBBSA-N. The full InChI is InChI=1S/C33H52N4O5/c1-21(2)25(20-22(3)29(39)37-19-15-18-24(37)31(41)42-11)36(10)30(40)27(32(4,5)6)35-28(38)26(34-9)33(7,8)23-16-13-12-14-17-23/h12-14,16-17,20-21,24-27,34H,15,18-19H2,1-11H3,(H,35,38)/b22-20+/t24-,25+,26+,27+/m0/s1.
What are the key properties of methyl (2S)-1-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate has a molecular weight of 584.80 g/mol, XLogP of 3.68, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 10218622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).