(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-(cyclobutanecarbonylamino)-6-(phenylmethoxycarbonylamino)hexanoyl]amino]hexyl]-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid

C33H51N4O10P — CID 54367251

About (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-(cyclobutanecarbonylamino)-6-(phenylmethoxycarbonylamino)hexanoyl]amino]hexyl]-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-(cyclobutanecarbonylamino)-6-(phenylmethoxycarbonylamino)hexanoyl]amino]hexyl]-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 54367251) has the molecular formula C33H51N4O10P and a molecular weight of 694.76 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-(cyclobutanecarbonylamino)-6-(phenylmethoxycarbonylamino)hexanoyl]amino]hexyl]-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-(cyclobutanecarbonylamino)-6-(phenylmethoxycarbonylamino)hexanoyl]amino]hexyl]-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 54367251
• Molecular Formula: C33H51N4O10P
• Molecular Weight: 694.76 g/mol
• Exact Mass: 694.33
• IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-(cyclobutanecarbonylamino)-6-(phenylmethoxycarbonylamino)hexanoyl]amino]hexyl]-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CCCC[C@@H](CP(=O)(O)O[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)C1CCC1
• InChI: InChI=1S/C33H51N4O10P/c1-3-4-16-26(22-48(44,45)47-23(2)31(40)37-20-11-18-28(37)32(41)42)35-30(39)27(36-29(38)25-14-10-15-25)17-8-9-19-34-33(43)46-21-24-12-6-5-7-13-24/h5-7,12-13,23,25-28H,3-4,8-11,14-22H2,1-2H3,(H,34,43)(H,35,39)(H,36,38)(H,41,42)(H,44,45)/t23-,26-,27-,28-/m0/s1
• InChIKey: UQQHQQSLVLUELH-WHHDSKRTSA-N
• XLogP: 3.71
• TPSA: 200.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	694.76
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-(cyclobutanecarbonylamino)-6-(phenylmethoxycarbonylamino)hexanoyl]amino]hexyl]-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-(cyclobutanecarbonylamino)-6-(phenylmethoxycarbonylamino)hexanoyl]amino]hexyl]-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid (CID 54367251) is (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-(cyclobutanecarbonylamino)-6-(phenylmethoxycarbonylamino)hexanoyl]amino]hexyl]-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-(cyclobutanecarbonylamino)-6-(phenylmethoxycarbonylamino)hexanoyl]amino]hexyl]-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-(cyclobutanecarbonylamino)-6-(phenylmethoxycarbonylamino)hexanoyl]amino]hexyl]-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid is CCCC[C@@H](CP(=O)(O)O[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)C1CCC1.

What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-(cyclobutanecarbonylamino)-6-(phenylmethoxycarbonylamino)hexanoyl]amino]hexyl]-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is UQQHQQSLVLUELH-WHHDSKRTSA-N. The full InChI is InChI=1S/C33H51N4O10P/c1-3-4-16-26(22-48(44,45)47-23(2)31(40)37-20-11-18-28(37)32(41)42)35-30(39)27(36-29(38)25-14-10-15-25)17-8-9-19-34-33(43)46-21-24-12-6-5-7-13-24/h5-7,12-13,23,25-28H,3-4,8-11,14-22H2,1-2H3,(H,34,43)(H,35,39)(H,36,38)(H,41,42)(H,44,45)/t23-,26-,27-,28-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-(cyclobutanecarbonylamino)-6-(phenylmethoxycarbonylamino)hexanoyl]amino]hexyl]-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-(cyclobutanecarbonylamino)-6-(phenylmethoxycarbonylamino)hexanoyl]amino]hexyl]-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 694.76 g/mol, XLogP of 3.71, 20 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-(cyclobutanecarbonylamino)-6-(phenylmethoxycarbonylamino)hexanoyl]amino]hexyl]-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 54367251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).