methyl (2R)-2-[[(2S)-1-[(2S)-4-methyl-2-[[2-[[(2S)-4-methylsulfanyl-2-[[(2R)-2-[[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate

C48H72N10O11S3 — CID 101122773

About methyl (2R)-2-[[(2S)-1-[(2S)-4-methyl-2-[[2-[[(2S)-4-methylsulfanyl-2-[[(2R)-2-[[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate

methyl (2R)-2-[[(2S)-1-[(2S)-4-methyl-2-[[2-[[(2S)-4-methylsulfanyl-2-[[(2R)-2-[[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate (PubChem CID 101122773) has the molecular formula C48H72N10O11S3 and a molecular weight of 1061.36 g/mol. Its IUPAC name is methyl (2R)-2-[[(2S)-1-[(2S)-4-methyl-2-[[2-[[(2S)-4-methylsulfanyl-2-[[(2R)-2-[[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[[(2S)-1-[(2S)-4-methyl-2-[[2-[[(2S)-4-methylsulfanyl-2-[[(2R)-2-[[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate
• PubChem CID: 101122773
• Molecular Formula: C48H72N10O11S3
• Molecular Weight: 1061.36 g/mol
• Exact Mass: 1060.45
• IUPAC Name: methyl (2R)-2-[[(2S)-1-[(2S)-4-methyl-2-[[2-[[(2S)-4-methylsulfanyl-2-[[(2R)-2-[[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate
• SMILES: COC(=O)[C@H](CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H](CS)NC(=O)CNc1ccc([N+](=O)[O-])c2nonc12
• InChI: InChI=1S/C48H72N10O11S3/c1-29(2)12-9-13-31(5)14-10-15-32(6)19-23-72-28-37(48(65)68-7)54-46(63)39-16-11-21-57(39)47(64)35(24-30(3)4)51-41(60)26-50-44(61)34(20-22-71-8)53-45(62)36(27-70)52-40(59)25-49-33-17-18-38(58(66)67)43-42(33)55-69-56-43/h12,14,17-19,30,34-37,39,49,70H,9-11,13,15-16,20-28H2,1-8H3,(H,50,61)(H,51,60)(H,52,59)(H,53,62)(H,54,63)/b31-14+,32-19+/t34-,35-,36-,37-,39-/m0/s1
• InChIKey: DGXXNEHVMWRGBY-PJKRAIIZSA-N
• XLogP: 4.64
• TPSA: 286.20 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 31
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1061.36
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(2S)-1-[(2S)-4-methyl-2-[[2-[[(2S)-4-methylsulfanyl-2-[[(2R)-2-[[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate?

The IUPAC name of methyl (2R)-2-[[(2S)-1-[(2S)-4-methyl-2-[[2-[[(2S)-4-methylsulfanyl-2-[[(2R)-2-[[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate (CID 101122773) is methyl (2R)-2-[[(2S)-1-[(2S)-4-methyl-2-[[2-[[(2S)-4-methylsulfanyl-2-[[(2R)-2-[[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate.

What is the SMILES notation for methyl (2R)-2-[[(2S)-1-[(2S)-4-methyl-2-[[2-[[(2S)-4-methylsulfanyl-2-[[(2R)-2-[[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate?

The canonical SMILES for methyl (2R)-2-[[(2S)-1-[(2S)-4-methyl-2-[[2-[[(2S)-4-methylsulfanyl-2-[[(2R)-2-[[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate is COC(=O)[C@H](CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H](CS)NC(=O)CNc1ccc([N+](=O)[O-])c2nonc12.

What is the InChIKey of methyl (2R)-2-[[(2S)-1-[(2S)-4-methyl-2-[[2-[[(2S)-4-methylsulfanyl-2-[[(2R)-2-[[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate?

The InChIKey is DGXXNEHVMWRGBY-PJKRAIIZSA-N. The full InChI is InChI=1S/C48H72N10O11S3/c1-29(2)12-9-13-31(5)14-10-15-32(6)19-23-72-28-37(48(65)68-7)54-46(63)39-16-11-21-57(39)47(64)35(24-30(3)4)51-41(60)26-50-44(61)34(20-22-71-8)53-45(62)36(27-70)52-40(59)25-49-33-17-18-38(58(66)67)43-42(33)55-69-56-43/h12,14,17-19,30,34-37,39,49,70H,9-11,13,15-16,20-28H2,1-8H3,(H,50,61)(H,51,60)(H,52,59)(H,53,62)(H,54,63)/b31-14+,32-19+/t34-,35-,36-,37-,39-/m0/s1.

What are the key properties of methyl (2R)-2-[[(2S)-1-[(2S)-4-methyl-2-[[2-[[(2S)-4-methylsulfanyl-2-[[(2R)-2-[[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate?

methyl (2R)-2-[[(2S)-1-[(2S)-4-methyl-2-[[2-[[(2S)-4-methylsulfanyl-2-[[(2R)-2-[[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate has a molecular weight of 1061.36 g/mol, XLogP of 4.64, 31 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[[(2S)-1-[(2S)-4-methyl-2-[[2-[[(2S)-4-methylsulfanyl-2-[[(2R)-2-[[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate is sourced from PubChem (CID 101122773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).