(4S)-4-acetamido-5-[[1-[[3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[2-[[(2S)-3-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;ethane;N-methylformamide;2-methylpropane;propane;propanoic acid

C41H79N7O12 — CID 142110633

About (4S)-4-acetamido-5-[[1-[[3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[2-[[(2S)-3-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;ethane;N-methylformamide;2-methylpropane;propane;propanoic acid

(4S)-4-acetamido-5-[[1-[[3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[2-[[(2S)-3-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;ethane;N-methylformamide;2-methylpropane;propane;propanoic acid (PubChem CID 142110633) has the molecular formula C41H79N7O12 and a molecular weight of 862.12 g/mol. Its IUPAC name is (4S)-4-acetamido-5-[[1-[[3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[2-[[(2S)-3-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;ethane;N-methylformamide;2-methylpropane;propane;propanoic acid.

Molecular Properties

• Compound Name: (4S)-4-acetamido-5-[[1-[[3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[2-[[(2S)-3-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;ethane;N-methylformamide;2-methylpropane;propane;propanoic acid
• PubChem CID: 142110633
• Molecular Formula: C41H79N7O12
• Molecular Weight: 862.12 g/mol
• Exact Mass: 861.58
• IUPAC Name: (4S)-4-acetamido-5-[[1-[[3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[2-[[(2S)-3-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;ethane;N-methylformamide;2-methylpropane;propane;propanoic acid
• SMILES: CC.CC(=O)N[C@@H](CCC(=O)O)C(=O)NC(C)C(=O)NC(C(=O)N[C@@H](C)C(=O)N1CCCC1C(=O)N[C@@H](C)C(C)=O)C(C)C.CC(C)C.CCC.CCC(=O)O.CNC=O
• InChI: InChI=1S/C27H44N6O9.C4H10.C3H6O2.C3H8.C2H5NO.C2H6/c1-13(2)22(32-23(38)15(4)29-24(39)19(31-18(7)35)10-11-21(36)37)26(41)30-16(5)27(42)33-12-8-9-20(33)25(40)28-14(3)17(6)34;1-4(2)3;1-2-3(4)5;1-3-2;1-3-2-4;1-2/h13-16,19-20,22H,8-12H2,1-7H3,(H,28,40)(H,29,39)(H,30,41)(H,31,35)(H,32,38)(H,36,37);4H,1-3H3;2H2,1H3,(H,4,5);3H2,1-2H3;2H,1H3,(H,3,4);1-2H3/t14-,15?,16-,19-,20?,22?;;;;;/m0...../s1
• InChIKey: FVHJTBXDZMJLEB-ZAOXNRDSSA-N
• XLogP: 2.54
• TPSA: 286.58 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.12
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-acetamido-5-[[1-[[3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[2-[[(2S)-3-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;ethane;N-methylformamide;2-methylpropane;propane;propanoic acid?

The IUPAC name of (4S)-4-acetamido-5-[[1-[[3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[2-[[(2S)-3-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;ethane;N-methylformamide;2-methylpropane;propane;propanoic acid (CID 142110633) is (4S)-4-acetamido-5-[[1-[[3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[2-[[(2S)-3-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;ethane;N-methylformamide;2-methylpropane;propane;propanoic acid.

What is the SMILES notation for (4S)-4-acetamido-5-[[1-[[3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[2-[[(2S)-3-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;ethane;N-methylformamide;2-methylpropane;propane;propanoic acid?

The canonical SMILES for (4S)-4-acetamido-5-[[1-[[3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[2-[[(2S)-3-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;ethane;N-methylformamide;2-methylpropane;propane;propanoic acid is CC.CC(=O)N[C@@H](CCC(=O)O)C(=O)NC(C)C(=O)NC(C(=O)N[C@@H](C)C(=O)N1CCCC1C(=O)N[C@@H](C)C(C)=O)C(C)C.CC(C)C.CCC.CCC(=O)O.CNC=O.

What is the InChIKey of (4S)-4-acetamido-5-[[1-[[3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[2-[[(2S)-3-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;ethane;N-methylformamide;2-methylpropane;propane;propanoic acid?

The InChIKey is FVHJTBXDZMJLEB-ZAOXNRDSSA-N. The full InChI is InChI=1S/C27H44N6O9.C4H10.C3H6O2.C3H8.C2H5NO.C2H6/c1-13(2)22(32-23(38)15(4)29-24(39)19(31-18(7)35)10-11-21(36)37)26(41)30-16(5)27(42)33-12-8-9-20(33)25(40)28-14(3)17(6)34;1-4(2)3;1-2-3(4)5;1-3-2;1-3-2-4;1-2/h13-16,19-20,22H,8-12H2,1-7H3,(H,28,40)(H,29,39)(H,30,41)(H,31,35)(H,32,38)(H,36,37);4H,1-3H3;2H2,1H3,(H,4,5);3H2,1-2H3;2H,1H3,(H,3,4);1-2H3/t14-,15?,16-,19-,20?,22?;;;;;/m0...../s1.

What are the key properties of (4S)-4-acetamido-5-[[1-[[3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[2-[[(2S)-3-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;ethane;N-methylformamide;2-methylpropane;propane;propanoic acid?

(4S)-4-acetamido-5-[[1-[[3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[2-[[(2S)-3-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;ethane;N-methylformamide;2-methylpropane;propane;propanoic acid has a molecular weight of 862.12 g/mol, XLogP of 2.54, 17 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-acetamido-5-[[1-[[3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[2-[[(2S)-3-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;ethane;N-methylformamide;2-methylpropane;propane;propanoic acid is sourced from PubChem (CID 142110633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).