(2S)-2-[[(2S)-2-[[(2S)-2-[(3S)-3-benzyl-2-oxopiperazin-1-yl]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid

C34H45N5O5 — CID 126566274

About (2S)-2-[[(2S)-2-[[(2S)-2-[(3S)-3-benzyl-2-oxopiperazin-1-yl]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[(3S)-3-benzyl-2-oxopiperazin-1-yl]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid (PubChem CID 126566274) has the molecular formula C34H45N5O5 and a molecular weight of 603.76 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[(3S)-3-benzyl-2-oxopiperazin-1-yl]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[(3S)-3-benzyl-2-oxopiperazin-1-yl]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 126566274
• Molecular Formula: C34H45N5O5
• Molecular Weight: 603.76 g/mol
• Exact Mass: 603.34
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[(3S)-3-benzyl-2-oxopiperazin-1-yl]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)N1CCN[C@@H](Cc2ccccc2)C1=O)C(=O)O
• InChI: InChI=1S/C34H45N5O5/c1-21(2)16-27(31(40)38-29(34(43)44)17-22(3)4)37-32(41)30(19-24-20-36-26-13-9-8-12-25(24)26)39-15-14-35-28(33(39)42)18-23-10-6-5-7-11-23/h5-13,20-22,27-30,35-36H,14-19H2,1-4H3,(H,37,41)(H,38,40)(H,43,44)/t27-,28-,29-,30-/m0/s1
• InChIKey: KGJXSXIIVMQCPK-KRCBVYEFSA-N
• XLogP: 3.27
• TPSA: 143.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.76
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[(3S)-3-benzyl-2-oxopiperazin-1-yl]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[(3S)-3-benzyl-2-oxopiperazin-1-yl]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid (CID 126566274) is (2S)-2-[[(2S)-2-[[(2S)-2-[(3S)-3-benzyl-2-oxopiperazin-1-yl]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[(3S)-3-benzyl-2-oxopiperazin-1-yl]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[(3S)-3-benzyl-2-oxopiperazin-1-yl]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)N1CCN[C@@H](Cc2ccccc2)C1=O)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[(3S)-3-benzyl-2-oxopiperazin-1-yl]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid?

The InChIKey is KGJXSXIIVMQCPK-KRCBVYEFSA-N. The full InChI is InChI=1S/C34H45N5O5/c1-21(2)16-27(31(40)38-29(34(43)44)17-22(3)4)37-32(41)30(19-24-20-36-26-13-9-8-12-25(24)26)39-15-14-35-28(33(39)42)18-23-10-6-5-7-11-23/h5-13,20-22,27-30,35-36H,14-19H2,1-4H3,(H,37,41)(H,38,40)(H,43,44)/t27-,28-,29-,30-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[(3S)-3-benzyl-2-oxopiperazin-1-yl]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-[(3S)-3-benzyl-2-oxopiperazin-1-yl]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid has a molecular weight of 603.76 g/mol, XLogP of 3.27, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[(3S)-3-benzyl-2-oxopiperazin-1-yl]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 126566274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).