[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl] (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]acetyl]amino]-4-methylpentanoate

C43H60N8O10S — CID 99647710

About [(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl] (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]acetyl]amino]-4-methylpentanoate

[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl] (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]acetyl]amino]-4-methylpentanoate (PubChem CID 99647710) has the molecular formula C43H60N8O10S and a molecular weight of 881.07 g/mol. Its IUPAC name is [(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl] (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]acetyl]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: [(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl] (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]acetyl]amino]-4-methylpentanoate
• PubChem CID: 99647710
• Molecular Formula: C43H60N8O10S
• Molecular Weight: 881.07 g/mol
• Exact Mass: 880.42
• IUPAC Name: [(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl] (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]acetyl]amino]-4-methylpentanoate
• SMILES: CSCC[C@H](OC(=O)[C@H](CC(C)C)NC(=O)CN(C)C(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)C(N)=O
• InChI: InChI=1S/C43H60N8O10S/c1-26(2)22-32(43(60)61-34(38(45)55)20-21-62-5)47-37(54)25-50(3)42(59)33(24-28-14-10-7-11-15-28)51(4)41(58)31(23-27-12-8-6-9-13-27)49-40(57)30(16-18-35(44)52)48-39(56)29-17-19-36(53)46-29/h6-15,26,29-34H,16-25H2,1-5H3,(H2,44,52)(H2,45,55)(H,46,53)(H,47,54)(H,48,56)(H,49,57)/t29-,30-,31-,32-,33-,34-/m0/s1
• InChIKey: IHHJJANZSACYCB-CVUOCSEZSA-N
• XLogP: -0.05
• TPSA: 269.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	881.07
LogP ≤ 5	-0.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl] (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]acetyl]amino]-4-methylpentanoate?

The IUPAC name of [(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl] (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]acetyl]amino]-4-methylpentanoate (CID 99647710) is [(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl] (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]acetyl]amino]-4-methylpentanoate.

What is the SMILES notation for [(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl] (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]acetyl]amino]-4-methylpentanoate?

The canonical SMILES for [(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl] (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]acetyl]amino]-4-methylpentanoate is CSCC[C@H](OC(=O)[C@H](CC(C)C)NC(=O)CN(C)C(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)C(N)=O.

What is the InChIKey of [(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl] (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]acetyl]amino]-4-methylpentanoate?

The InChIKey is IHHJJANZSACYCB-CVUOCSEZSA-N. The full InChI is InChI=1S/C43H60N8O10S/c1-26(2)22-32(43(60)61-34(38(45)55)20-21-62-5)47-37(54)25-50(3)42(59)33(24-28-14-10-7-11-15-28)51(4)41(58)31(23-27-12-8-6-9-13-27)49-40(57)30(16-18-35(44)52)48-39(56)29-17-19-36(53)46-29/h6-15,26,29-34H,16-25H2,1-5H3,(H2,44,52)(H2,45,55)(H,46,53)(H,47,54)(H,48,56)(H,49,57)/t29-,30-,31-,32-,33-,34-/m0/s1.

What are the key properties of [(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl] (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]acetyl]amino]-4-methylpentanoate?

[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl] (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]acetyl]amino]-4-methylpentanoate has a molecular weight of 881.07 g/mol, XLogP of -0.05, 25 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl] (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]acetyl]amino]-4-methylpentanoate is sourced from PubChem (CID 99647710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).