[4-[[(2S)-2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate

C26H43N5O5 — CID 129102134

About [4-[[(2S)-2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate

[4-[[(2S)-2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate (PubChem CID 129102134) has the molecular formula C26H43N5O5 and a molecular weight of 505.66 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate.

Molecular Properties

• Compound Name: [4-[[(2S)-2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate
• PubChem CID: 129102134
• Molecular Formula: C26H43N5O5
• Molecular Weight: 505.66 g/mol
• Exact Mass: 505.33
• IUPAC Name: [4-[[(2S)-2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate
• SMILES: CC(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(C)(C)C)C(C)C)cc1
• InChI: InChI=1S/C26H43N5O5/c1-16(2)21(31-26(5,6)7)23(33)30-20(9-8-14-28-25(27)35)22(32)29-19-12-10-18(11-13-19)15-36-24(34)17(3)4/h10-13,16-17,20-21,31H,8-9,14-15H2,1-7H3,(H,29,32)(H,30,33)(H3,27,28,35)/t20-,21-/m0/s1
• InChIKey: DHCWMIKSZACFBZ-SFTDATJTSA-N
• XLogP: 2.67
• TPSA: 151.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.66
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

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-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate?

The IUPAC name of [4-[[(2S)-2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate (CID 129102134) is [4-[[(2S)-2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate.

What is the SMILES notation for [4-[[(2S)-2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate?

The canonical SMILES for [4-[[(2S)-2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate is CC(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(C)(C)C)C(C)C)cc1.

What is the InChIKey of [4-[[(2S)-2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate?

The InChIKey is DHCWMIKSZACFBZ-SFTDATJTSA-N. The full InChI is InChI=1S/C26H43N5O5/c1-16(2)21(31-26(5,6)7)23(33)30-20(9-8-14-28-25(27)35)22(32)29-19-12-10-18(11-13-19)15-36-24(34)17(3)4/h10-13,16-17,20-21,31H,8-9,14-15H2,1-7H3,(H,29,32)(H,30,33)(H3,27,28,35)/t20-,21-/m0/s1.

What are the key properties of [4-[[(2S)-2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate?

[4-[[(2S)-2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate has a molecular weight of 505.66 g/mol, XLogP of 2.67, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate is sourced from PubChem (CID 129102134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).