[(2S)-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid

C26H41N4O5P — CID 66595345

About [(2S)-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid

[(2S)-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid (PubChem CID 66595345) has the molecular formula C26H41N4O5P and a molecular weight of 520.61 g/mol. Its IUPAC name is [(2S)-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid.

Molecular Properties

• Compound Name: [(2S)-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid
• PubChem CID: 66595345
• Molecular Formula: C26H41N4O5P
• Molecular Weight: 520.61 g/mol
• Exact Mass: 520.28
• IUPAC Name: [(2S)-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid
• SMILES: CC(C)[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)NC[C@H](O)CP(=O)(O)CC1CCCCC1
• InChI: InChI=1S/C26H41N4O5P/c1-17(2)24(30-25(32)22(27)12-19-13-28-23-11-7-6-10-21(19)23)26(33)29-14-20(31)16-36(34,35)15-18-8-4-3-5-9-18/h6-7,10-11,13,17-18,20,22,24,28,31H,3-5,8-9,12,14-16,27H2,1-2H3,(H,29,33)(H,30,32)(H,34,35)/t20-,22-,24-/m0/s1
• InChIKey: DWFJRYHQMMUKGN-SSPYTLHUSA-N
• XLogP: 2.51
• TPSA: 157.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.61
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid?

The IUPAC name of [(2S)-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid (CID 66595345) is [(2S)-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid.

What is the SMILES notation for [(2S)-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid?

The canonical SMILES for [(2S)-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid is CC(C)[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)NC[C@H](O)CP(=O)(O)CC1CCCCC1.

What is the InChIKey of [(2S)-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid?

The InChIKey is DWFJRYHQMMUKGN-SSPYTLHUSA-N. The full InChI is InChI=1S/C26H41N4O5P/c1-17(2)24(30-25(32)22(27)12-19-13-28-23-11-7-6-10-21(19)23)26(33)29-14-20(31)16-36(34,35)15-18-8-4-3-5-9-18/h6-7,10-11,13,17-18,20,22,24,28,31H,3-5,8-9,12,14-16,27H2,1-2H3,(H,29,33)(H,30,32)(H,34,35)/t20-,22-,24-/m0/s1.

What are the key properties of [(2S)-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid?

[(2S)-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid has a molecular weight of 520.61 g/mol, XLogP of 2.51, 12 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid is sourced from PubChem (CID 66595345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).