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

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

methyl (2S)-1-[(E,4S)-4-[[(2S)-2-[[(2S)-3-cyclohexyl-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate (PubChem CID 11527192) has the molecular formula C33H58N4O5 and a molecular weight of 590.85 g/mol. Its IUPAC name is methyl (2S)-1-[(E,4S)-4-[[(2S)-2-[[(2S)-3-cyclohexyl-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name	methyl (2S)-1-[(E,4S)-4-[[(2S)-2-[[(2S)-3-cyclohexyl-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate
PubChem CID	11527192
Molecular Formula	C33H58N4O5
Molecular Weight	590.85 g/mol
Exact Mass	590.44
IUPAC Name	methyl (2S)-1-[(E,4S)-4-[[(2S)-2-[[(2S)-3-cyclohexyl-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate
SMILES	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
InChI	InChI=1S/C33H58N4O5/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/h20-21,23-27,34H,12-19H2,1-11H3,(H,35,38)/b22-20+/t24-,25+,26+,27+/m0/s1
InChIKey	POEZATUULFKDOM-DUEBQHBBSA-N
XLogP	4.31
TPSA	108.05 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	11
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.85
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(E,4S)-4-[[(2S)-2-[[(2S)-3-cyclohexyl-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-[(E,4S)-4-[[(2S)-2-[[(2S)-3-cyclohexyl-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate (CID 11527192) is methyl (2S)-1-[(E,4S)-4-[[(2S)-2-[[(2S)-3-cyclohexyl-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-[(E,4S)-4-[[(2S)-2-[[(2S)-3-cyclohexyl-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-[(E,4S)-4-[[(2S)-2-[[(2S)-3-cyclohexyl-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)C1CCCCC1.

What is the InChIKey of methyl (2S)-1-[(E,4S)-4-[[(2S)-2-[[(2S)-3-cyclohexyl-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate?

The InChIKey is POEZATUULFKDOM-DUEBQHBBSA-N. The full InChI is InChI=1S/C33H58N4O5/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/h20-21,23-27,34H,12-19H2,1-11H3,(H,35,38)/b22-20+/t24-,25+,26+,27+/m0/s1.

What are the key properties of methyl (2S)-1-[(E,4S)-4-[[(2S)-2-[[(2S)-3-cyclohexyl-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate?

methyl (2S)-1-[(E,4S)-4-[[(2S)-2-[[(2S)-3-cyclohexyl-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate has a molecular weight of 590.85 g/mol, XLogP of 4.31, 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)-2-[[(2S)-3-cyclohexyl-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 11527192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).