[4-[[(2S)-2-[[2-(2-aminoethylamino)acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl piperazine-1-carboxylate

C22H36N8O5 — CID 71017352

About [4-[[(2S)-2-[[2-(2-aminoethylamino)acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl piperazine-1-carboxylate

[4-[[(2S)-2-[[2-(2-aminoethylamino)acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl piperazine-1-carboxylate (PubChem CID 71017352) has the molecular formula C22H36N8O5 and a molecular weight of 492.58 g/mol. Its IUPAC name is [4-[[(2S)-2-[[2-(2-aminoethylamino)acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl piperazine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[[(2S)-2-[[2-(2-aminoethylamino)acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl piperazine-1-carboxylate
• PubChem CID: 71017352
• Molecular Formula: C22H36N8O5
• Molecular Weight: 492.58 g/mol
• Exact Mass: 492.28
• IUPAC Name: [4-[[(2S)-2-[[2-(2-aminoethylamino)acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl piperazine-1-carboxylate
• SMILES: NCCNCC(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N2CCNCC2)cc1
• InChI: InChI=1S/C22H36N8O5/c23-7-9-26-14-19(31)29-18(2-1-8-27-21(24)33)20(32)28-17-5-3-16(4-6-17)15-35-22(34)30-12-10-25-11-13-30/h3-6,18,25-26H,1-2,7-15,23H2,(H,28,32)(H,29,31)(H3,24,27,33)/t18-/m0/s1
• InChIKey: UZYDMNNRMCFBFJ-SFHVURJKSA-N
• XLogP: -1.35
• TPSA: 192.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.58
LogP ≤ 5	-1.35
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[2-(2-aminoethylamino)acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl piperazine-1-carboxylate?

The IUPAC name of [4-[[(2S)-2-[[2-(2-aminoethylamino)acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl piperazine-1-carboxylate (CID 71017352) is [4-[[(2S)-2-[[2-(2-aminoethylamino)acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl piperazine-1-carboxylate.

What is the SMILES notation for [4-[[(2S)-2-[[2-(2-aminoethylamino)acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl piperazine-1-carboxylate?

The canonical SMILES for [4-[[(2S)-2-[[2-(2-aminoethylamino)acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl piperazine-1-carboxylate is NCCNCC(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N2CCNCC2)cc1.

What is the InChIKey of [4-[[(2S)-2-[[2-(2-aminoethylamino)acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl piperazine-1-carboxylate?

The InChIKey is UZYDMNNRMCFBFJ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H36N8O5/c23-7-9-26-14-19(31)29-18(2-1-8-27-21(24)33)20(32)28-17-5-3-16(4-6-17)15-35-22(34)30-12-10-25-11-13-30/h3-6,18,25-26H,1-2,7-15,23H2,(H,28,32)(H,29,31)(H3,24,27,33)/t18-/m0/s1.

What are the key properties of [4-[[(2S)-2-[[2-(2-aminoethylamino)acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl piperazine-1-carboxylate?

[4-[[(2S)-2-[[2-(2-aminoethylamino)acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl piperazine-1-carboxylate has a molecular weight of 492.58 g/mol, XLogP of -1.35, 13 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[2-(2-aminoethylamino)acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl piperazine-1-carboxylate is sourced from PubChem (CID 71017352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).