tert-butyl 4-[[(2S)-2-[[(2S)-2-(2-aminoethylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoate

C24H40N6O5 — CID 125496426

About tert-butyl 4-[[(2S)-2-[[(2S)-2-(2-aminoethylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoate

tert-butyl 4-[[(2S)-2-[[(2S)-2-(2-aminoethylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoate (PubChem CID 125496426) has the molecular formula C24H40N6O5 and a molecular weight of 492.62 g/mol. Its IUPAC name is tert-butyl 4-[[(2S)-2-[[(2S)-2-(2-aminoethylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoate.

Molecular Properties

• Compound Name: tert-butyl 4-[[(2S)-2-[[(2S)-2-(2-aminoethylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoate
• PubChem CID: 125496426
• Molecular Formula: C24H40N6O5
• Molecular Weight: 492.62 g/mol
• Exact Mass: 492.31
• IUPAC Name: tert-butyl 4-[[(2S)-2-[[(2S)-2-(2-aminoethylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoate
• SMILES: CC(C)[C@H](NCCN)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(C(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C24H40N6O5/c1-15(2)19(27-14-12-25)21(32)30-18(7-6-13-28-23(26)34)20(31)29-17-10-8-16(9-11-17)22(33)35-24(3,4)5/h8-11,15,18-19,27H,6-7,12-14,25H2,1-5H3,(H,29,31)(H,30,32)(H3,26,28,34)/t18-,19-/m0/s1
• InChIKey: IYCHTORMPZLFQN-OALUTQOASA-N
• XLogP: 1.09
• TPSA: 177.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.62
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2S)-2-[[(2S)-2-(2-aminoethylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoate?

The IUPAC name of tert-butyl 4-[[(2S)-2-[[(2S)-2-(2-aminoethylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoate (CID 125496426) is tert-butyl 4-[[(2S)-2-[[(2S)-2-(2-aminoethylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoate.

What is the SMILES notation for tert-butyl 4-[[(2S)-2-[[(2S)-2-(2-aminoethylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoate?

The canonical SMILES for tert-butyl 4-[[(2S)-2-[[(2S)-2-(2-aminoethylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoate is CC(C)[C@H](NCCN)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(C(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl 4-[[(2S)-2-[[(2S)-2-(2-aminoethylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoate?

The InChIKey is IYCHTORMPZLFQN-OALUTQOASA-N. The full InChI is InChI=1S/C24H40N6O5/c1-15(2)19(27-14-12-25)21(32)30-18(7-6-13-28-23(26)34)20(31)29-17-10-8-16(9-11-17)22(33)35-24(3,4)5/h8-11,15,18-19,27H,6-7,12-14,25H2,1-5H3,(H,29,31)(H,30,32)(H3,26,28,34)/t18-,19-/m0/s1.

What are the key properties of tert-butyl 4-[[(2S)-2-[[(2S)-2-(2-aminoethylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoate?

tert-butyl 4-[[(2S)-2-[[(2S)-2-(2-aminoethylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoate has a molecular weight of 492.62 g/mol, XLogP of 1.09, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[(2S)-2-[[(2S)-2-(2-aminoethylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoate is sourced from PubChem (CID 125496426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).