(2S)-2-[[2-[[(2S)-2-[[(E)-4-[[(2S)-3-acetamido-1-[[(1S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobut-2-enoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid

C41H61N9O11 — CID 46889509

About (2S)-2-[[2-[[(2S)-2-[[(E)-4-[[(2S)-3-acetamido-1-[[(1S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobut-2-enoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid

(2S)-2-[[2-[[(2S)-2-[[(E)-4-[[(2S)-3-acetamido-1-[[(1S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobut-2-enoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid (PubChem CID 46889509) has the molecular formula C41H61N9O11 and a molecular weight of 855.99 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-2-[[(E)-4-[[(2S)-3-acetamido-1-[[(1S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobut-2-enoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[(2S)-2-[[(E)-4-[[(2S)-3-acetamido-1-[[(1S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobut-2-enoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
• PubChem CID: 46889509
• Molecular Formula: C41H61N9O11
• Molecular Weight: 855.99 g/mol
• Exact Mass: 855.45
• IUPAC Name: (2S)-2-[[2-[[(2S)-2-[[(E)-4-[[(2S)-3-acetamido-1-[[(1S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobut-2-enoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
• SMILES: CC(=O)NC[C@H](NC(=O)/C=C/C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(N)=O)C(C)C)C(C)C)C1CCCCC1
• InChI: InChI=1S/C41H61N9O11/c1-22(2)33(36(42)55)48-39(58)34(23(3)4)49-40(59)35(27-15-11-8-12-16-27)50-38(57)29(20-43-25(6)51)47-31(53)18-17-30(52)45-24(5)37(56)44-21-32(54)46-28(41(60)61)19-26-13-9-7-10-14-26/h7,9-10,13-14,17-18,22-24,27-29,33-35H,8,11-12,15-16,19-21H2,1-6H3,(H2,42,55)(H,43,51)(H,44,56)(H,45,52)(H,46,54)(H,47,53)(H,48,58)(H,49,59)(H,50,57)(H,60,61)/b18-17+/t24-,28-,29-,33-,34-,35-/m0/s1
• InChIKey: CDJSKIWLOAMUMQ-RUQYHEPPSA-N
• XLogP: -1.57
• TPSA: 313.19 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.99
LogP ≤ 5	-1.57
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2S)-2-[[(E)-4-[[(2S)-3-acetamido-1-[[(1S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobut-2-enoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[2-[[(2S)-2-[[(E)-4-[[(2S)-3-acetamido-1-[[(1S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobut-2-enoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid (CID 46889509) is (2S)-2-[[2-[[(2S)-2-[[(E)-4-[[(2S)-3-acetamido-1-[[(1S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobut-2-enoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[2-[[(2S)-2-[[(E)-4-[[(2S)-3-acetamido-1-[[(1S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobut-2-enoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[2-[[(2S)-2-[[(E)-4-[[(2S)-3-acetamido-1-[[(1S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobut-2-enoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid is CC(=O)NC[C@H](NC(=O)/C=C/C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(N)=O)C(C)C)C(C)C)C1CCCCC1.

What is the InChIKey of (2S)-2-[[2-[[(2S)-2-[[(E)-4-[[(2S)-3-acetamido-1-[[(1S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobut-2-enoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid?

The InChIKey is CDJSKIWLOAMUMQ-RUQYHEPPSA-N. The full InChI is InChI=1S/C41H61N9O11/c1-22(2)33(36(42)55)48-39(58)34(23(3)4)49-40(59)35(27-15-11-8-12-16-27)50-38(57)29(20-43-25(6)51)47-31(53)18-17-30(52)45-24(5)37(56)44-21-32(54)46-28(41(60)61)19-26-13-9-7-10-14-26/h7,9-10,13-14,17-18,22-24,27-29,33-35H,8,11-12,15-16,19-21H2,1-6H3,(H2,42,55)(H,43,51)(H,44,56)(H,45,52)(H,46,54)(H,47,53)(H,48,58)(H,49,59)(H,50,57)(H,60,61)/b18-17+/t24-,28-,29-,33-,34-,35-/m0/s1.

What are the key properties of (2S)-2-[[2-[[(2S)-2-[[(E)-4-[[(2S)-3-acetamido-1-[[(1S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobut-2-enoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[2-[[(2S)-2-[[(E)-4-[[(2S)-3-acetamido-1-[[(1S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobut-2-enoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 855.99 g/mol, XLogP of -1.57, 23 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[(2S)-2-[[(E)-4-[[(2S)-3-acetamido-1-[[(1S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobut-2-enoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 46889509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).