(2S)-2-[[2-[[(2S)-2-[[(E)-4-[[(2S)-1-[[(1S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-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

C40H60N8O10 — CID 46889479

About (2S)-2-[[2-[[(2S)-2-[[(E)-4-[[(2S)-1-[[(1S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-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)-1-[[(1S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-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 46889479) has the molecular formula C40H60N8O10 and a molecular weight of 812.97 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-2-[[(E)-4-[[(2S)-1-[[(1S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-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)-1-[[(1S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-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: 46889479
• Molecular Formula: C40H60N8O10
• Molecular Weight: 812.97 g/mol
• Exact Mass: 812.44
• IUPAC Name: (2S)-2-[[2-[[(2S)-2-[[(E)-4-[[(2S)-1-[[(1S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-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(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)/C=C/C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C1CCCCC1)C(=O)N[C@H](C(N)=O)C(C)C
• InChI: InChI=1S/C40H60N8O10/c1-22(2)19-28(38(55)47-33(23(3)4)35(41)52)46-39(56)34(27-15-11-8-12-16-27)48-37(54)25(6)44-31(50)18-17-30(49)43-24(5)36(53)42-21-32(51)45-29(40(57)58)20-26-13-9-7-10-14-26/h7,9-10,13-14,17-18,22-25,27-29,33-34H,8,11-12,15-16,19-21H2,1-6H3,(H2,41,52)(H,42,53)(H,43,49)(H,44,50)(H,45,51)(H,46,56)(H,47,55)(H,48,54)(H,57,58)/b18-17+/t24-,25-,28-,29-,33-,34-/m0/s1
• InChIKey: UJSWRFHHQYWSJE-MDSRYCMFSA-N
• XLogP: -0.30
• TPSA: 284.09 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.97
LogP ≤ 5	-0.30
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

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)-1-[[(1S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-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)-1-[[(1S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-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 46889479) is (2S)-2-[[2-[[(2S)-2-[[(E)-4-[[(2S)-1-[[(1S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-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)-1-[[(1S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-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)-1-[[(1S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-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(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)/C=C/C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C1CCCCC1)C(=O)N[C@H](C(N)=O)C(C)C.

What is the InChIKey of (2S)-2-[[2-[[(2S)-2-[[(E)-4-[[(2S)-1-[[(1S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-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 UJSWRFHHQYWSJE-MDSRYCMFSA-N. The full InChI is InChI=1S/C40H60N8O10/c1-22(2)19-28(38(55)47-33(23(3)4)35(41)52)46-39(56)34(27-15-11-8-12-16-27)48-37(54)25(6)44-31(50)18-17-30(49)43-24(5)36(53)42-21-32(51)45-29(40(57)58)20-26-13-9-7-10-14-26/h7,9-10,13-14,17-18,22-25,27-29,33-34H,8,11-12,15-16,19-21H2,1-6H3,(H2,41,52)(H,42,53)(H,43,49)(H,44,50)(H,45,51)(H,46,56)(H,47,55)(H,48,54)(H,57,58)/b18-17+/t24-,25-,28-,29-,33-,34-/m0/s1.

What are the key properties of (2S)-2-[[2-[[(2S)-2-[[(E)-4-[[(2S)-1-[[(1S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-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)-1-[[(1S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-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 812.97 g/mol, XLogP of -0.30, 22 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[(2S)-2-[[(E)-4-[[(2S)-1-[[(1S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-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 46889479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).