[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(3-hexan-3-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxobutan-2-yl]carbamate

C47H76N8O10S — CID 89196386

About [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(3-hexan-3-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxobutan-2-yl]carbamate

[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(3-hexan-3-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxobutan-2-yl]carbamate (PubChem CID 89196386) has the molecular formula C47H76N8O10S and a molecular weight of 945.24 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(3-hexan-3-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(3-hexan-3-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxobutan-2-yl]carbamate
• PubChem CID: 89196386
• Molecular Formula: C47H76N8O10S
• Molecular Weight: 945.24 g/mol
• Exact Mass: 944.54
• IUPAC Name: [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(3-hexan-3-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxobutan-2-yl]carbamate
• SMILES: CCCC(CC)SC1CC(=O)N(CCCCCC(=O)NC(C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)N(C)[C@H](C(=O)N[C@H](C(C)=O)C(C)C)C(C)C)cc2)C(C)C)C1=O
• InChI: InChI=1S/C47H76N8O10S/c1-11-17-34(12-2)66-36-26-38(58)55(45(36)62)25-15-13-14-19-37(57)52-40(29(5)6)43(60)51-35(18-16-24-49-46(48)63)42(59)50-33-22-20-32(21-23-33)27-65-47(64)54(10)41(30(7)8)44(61)53-39(28(3)4)31(9)56/h20-23,28-30,34-36,39-41H,11-19,24-27H2,1-10H3,(H,50,59)(H,51,60)(H,52,57)(H,53,61)(H3,48,49,63)/t34?,35-,36?,39-,40?,41-/m0/s1
• InChIKey: WDTURYOSIKNBOM-RUZJEZPASA-N
• XLogP: 5.02
• TPSA: 255.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 29
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	945.24
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(3-hexan-3-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxobutan-2-yl]carbamate?

The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(3-hexan-3-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxobutan-2-yl]carbamate (CID 89196386) is [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(3-hexan-3-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(3-hexan-3-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(3-hexan-3-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxobutan-2-yl]carbamate is CCCC(CC)SC1CC(=O)N(CCCCCC(=O)NC(C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)N(C)[C@H](C(=O)N[C@H](C(C)=O)C(C)C)C(C)C)cc2)C(C)C)C1=O.

What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(3-hexan-3-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxobutan-2-yl]carbamate?

The InChIKey is WDTURYOSIKNBOM-RUZJEZPASA-N. The full InChI is InChI=1S/C47H76N8O10S/c1-11-17-34(12-2)66-36-26-38(58)55(45(36)62)25-15-13-14-19-37(57)52-40(29(5)6)43(60)51-35(18-16-24-49-46(48)63)42(59)50-33-22-20-32(21-23-33)27-65-47(64)54(10)41(30(7)8)44(61)53-39(28(3)4)31(9)56/h20-23,28-30,34-36,39-41H,11-19,24-27H2,1-10H3,(H,50,59)(H,51,60)(H,52,57)(H,53,61)(H3,48,49,63)/t34?,35-,36?,39-,40?,41-/m0/s1.

What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(3-hexan-3-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxobutan-2-yl]carbamate?

[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(3-hexan-3-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxobutan-2-yl]carbamate has a molecular weight of 945.24 g/mol, XLogP of 5.02, 29 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(3-hexan-3-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 89196386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).