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

C35H52N8O10 — CID 46889484

About (2S)-2-[[2-[[(2S)-2-[[(E)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]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-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobut-2-enoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid (PubChem CID 46889484) has the molecular formula C35H52N8O10 and a molecular weight of 744.85 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-2-[[(E)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]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-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobut-2-enoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
• PubChem CID: 46889484
• Molecular Formula: C35H52N8O10
• Molecular Weight: 744.85 g/mol
• Exact Mass: 744.38
• IUPAC Name: (2S)-2-[[2-[[(2S)-2-[[(E)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]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](C)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)C(=O)N[C@H](C(N)=O)C(C)C
• InChI: InChI=1S/C35H52N8O10/c1-18(2)15-24(34(51)40-22(7)33(50)43-29(19(3)4)30(36)47)42-32(49)21(6)39-27(45)14-13-26(44)38-20(5)31(48)37-17-28(46)41-25(35(52)53)16-23-11-9-8-10-12-23/h8-14,18-22,24-25,29H,15-17H2,1-7H3,(H2,36,47)(H,37,48)(H,38,44)(H,39,45)(H,40,51)(H,41,46)(H,42,49)(H,43,50)(H,52,53)/b14-13+/t20-,21-,22-,24-,25-,29-/m0/s1
• InChIKey: LXPYKNNXDRYJTK-WNDMAYOGSA-N
• XLogP: -1.86
• TPSA: 284.09 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.85
LogP ≤ 5	-1.86
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-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]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-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobut-2-enoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid (CID 46889484) is (2S)-2-[[2-[[(2S)-2-[[(E)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]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-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]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-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]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](C)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)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-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobut-2-enoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid?

The InChIKey is LXPYKNNXDRYJTK-WNDMAYOGSA-N. The full InChI is InChI=1S/C35H52N8O10/c1-18(2)15-24(34(51)40-22(7)33(50)43-29(19(3)4)30(36)47)42-32(49)21(6)39-27(45)14-13-26(44)38-20(5)31(48)37-17-28(46)41-25(35(52)53)16-23-11-9-8-10-12-23/h8-14,18-22,24-25,29H,15-17H2,1-7H3,(H2,36,47)(H,37,48)(H,38,44)(H,39,45)(H,40,51)(H,41,46)(H,42,49)(H,43,50)(H,52,53)/b14-13+/t20-,21-,22-,24-,25-,29-/m0/s1.

What are the key properties of (2S)-2-[[2-[[(2S)-2-[[(E)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]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-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobut-2-enoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 744.85 g/mol, XLogP of -1.86, 21 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-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobut-2-enoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 46889484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).