[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate

C26H43N5O5 — CID 138482614

About [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate (PubChem CID 138482614) has the molecular formula C26H43N5O5 and a molecular weight of 505.66 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
• PubChem CID: 138482614
• Molecular Formula: C26H43N5O5
• Molecular Weight: 505.66 g/mol
• Exact Mass: 505.33
• IUPAC Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
• SMILES: CC(C)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)C(C)(C)C)cc1)C(C)C
• InChI: InChI=1S/C26H43N5O5/c1-16(2)21(29-17(3)4)23(33)31-20(9-8-14-28-25(27)35)22(32)30-19-12-10-18(11-13-19)15-36-24(34)26(5,6)7/h10-13,16-17,20-21,29H,8-9,14-15H2,1-7H3,(H,30,32)(H,31,33)(H3,27,28,35)/t20-,21-/m0/s1
• InChIKey: IDPXKQQGYXTTIC-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)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate (CID 138482614) is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate is CC(C)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)C(C)(C)C)cc1)C(C)C.

What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?

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

What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate 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)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 138482614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).