(2R)-5-[2-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-[[(E,4S)-4-[[2-[[(2S)-3-(3-fluorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-oxopentanoic acid

C41H62FN7O10S — CID 167058864

About (2R)-5-[2-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-[[(E,4S)-4-[[2-[[(2S)-3-(3-fluorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-oxopentanoic acid

(2R)-5-[2-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-[[(E,4S)-4-[[2-[[(2S)-3-(3-fluorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-oxopentanoic acid (PubChem CID 167058864) has the molecular formula C41H62FN7O10S and a molecular weight of 864.05 g/mol. Its IUPAC name is (2R)-5-[2-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-[[(E,4S)-4-[[2-[[(2S)-3-(3-fluorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2R)-5-[2-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-[[(E,4S)-4-[[2-[[(2S)-3-(3-fluorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-oxopentanoic acid
• PubChem CID: 167058864
• Molecular Formula: C41H62FN7O10S
• Molecular Weight: 864.05 g/mol
• Exact Mass: 863.43
• IUPAC Name: (2R)-5-[2-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-[[(E,4S)-4-[[2-[[(2S)-3-(3-fluorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-oxopentanoic acid
• SMILES: CN[C@H](C(=O)NC(C(=O)N(C)[C@H](/C=C(\C)C(=O)N[C@H](CCC(=O)NCCN1C(=O)CC(SC[C@H](N)C(=O)O)C1=O)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cccc(F)c1
• InChI: InChI=1S/C41H62FN7O10S/c1-22(2)28(48(10)37(55)33(40(4,5)6)47-35(53)32(44-9)41(7,8)24-12-11-13-25(42)19-24)18-23(3)34(52)46-27(39(58)59)14-15-30(50)45-16-17-49-31(51)20-29(36(49)54)60-21-26(43)38(56)57/h11-13,18-19,22,26-29,32-33,44H,14-17,20-21,43H2,1-10H3,(H,45,50)(H,46,52)(H,47,53)(H,56,57)(H,58,59)/b23-18+/t26-,27+,28+,29?,32+,33?/m0/s1
• InChIKey: GQBKMNDXGNBUIU-GVMMLWHASA-N
• XLogP: 1.39
• TPSA: 257.64 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	864.05
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-5-[2-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-[[(E,4S)-4-[[2-[[(2S)-3-(3-fluorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (2R)-5-[2-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-[[(E,4S)-4-[[2-[[(2S)-3-(3-fluorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-oxopentanoic acid (CID 167058864) is (2R)-5-[2-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-[[(E,4S)-4-[[2-[[(2S)-3-(3-fluorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2R)-5-[2-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-[[(E,4S)-4-[[2-[[(2S)-3-(3-fluorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2R)-5-[2-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-[[(E,4S)-4-[[2-[[(2S)-3-(3-fluorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-oxopentanoic acid is CN[C@H](C(=O)NC(C(=O)N(C)[C@H](/C=C(\C)C(=O)N[C@H](CCC(=O)NCCN1C(=O)CC(SC[C@H](N)C(=O)O)C1=O)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cccc(F)c1.

What is the InChIKey of (2R)-5-[2-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-[[(E,4S)-4-[[2-[[(2S)-3-(3-fluorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-oxopentanoic acid?

The InChIKey is GQBKMNDXGNBUIU-GVMMLWHASA-N. The full InChI is InChI=1S/C41H62FN7O10S/c1-22(2)28(48(10)37(55)33(40(4,5)6)47-35(53)32(44-9)41(7,8)24-12-11-13-25(42)19-24)18-23(3)34(52)46-27(39(58)59)14-15-30(50)45-16-17-49-31(51)20-29(36(49)54)60-21-26(43)38(56)57/h11-13,18-19,22,26-29,32-33,44H,14-17,20-21,43H2,1-10H3,(H,45,50)(H,46,52)(H,47,53)(H,56,57)(H,58,59)/b23-18+/t26-,27+,28+,29?,32+,33?/m0/s1.

What are the key properties of (2R)-5-[2-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-[[(E,4S)-4-[[2-[[(2S)-3-(3-fluorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-oxopentanoic acid?

(2R)-5-[2-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-[[(E,4S)-4-[[2-[[(2S)-3-(3-fluorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-oxopentanoic acid has a molecular weight of 864.05 g/mol, XLogP of 1.39, 22 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-5-[2-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-[[(E,4S)-4-[[2-[[(2S)-3-(3-fluorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 167058864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).