2-[[(2S)-2-[[2-[[2-[[(2S)-3-[4-(2,6-dichlorobenzoyl)oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid

C36H39Cl2N5O10 — CID 11125591

About 2-[[(2S)-2-[[2-[[2-[[(2S)-3-[4-(2,6-dichlorobenzoyl)oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid

2-[[(2S)-2-[[2-[[2-[[(2S)-3-[4-(2,6-dichlorobenzoyl)oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid (PubChem CID 11125591) has the molecular formula C36H39Cl2N5O10 and a molecular weight of 772.64 g/mol. Its IUPAC name is 2-[[(2S)-2-[[2-[[2-[[(2S)-3-[4-(2,6-dichlorobenzoyl)oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-2-[[2-[[2-[[(2S)-3-[4-(2,6-dichlorobenzoyl)oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid
• PubChem CID: 11125591
• Molecular Formula: C36H39Cl2N5O10
• Molecular Weight: 772.64 g/mol
• Exact Mass: 771.21
• IUPAC Name: 2-[[(2S)-2-[[2-[[2-[[(2S)-3-[4-(2,6-dichlorobenzoyl)oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OC(=O)c2c(Cl)cccc2Cl)cc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
• InChI: InChI=1S/C36H39Cl2N5O10/c1-36(2,3)53-35(51)43-27(17-22-12-14-23(15-13-22)52-34(50)31-24(37)10-7-11-25(31)38)33(49)40-18-28(44)39-19-29(45)42-26(32(48)41-20-30(46)47)16-21-8-5-4-6-9-21/h4-15,26-27H,16-20H2,1-3H3,(H,39,44)(H,40,49)(H,41,48)(H,42,45)(H,43,51)(H,46,47)/t26-,27-/m0/s1
• InChIKey: OWNYHXOQUKMGOT-SVBPBHIXSA-N
• XLogP: 2.81
• TPSA: 218.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.64
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[2-[[2-[[(2S)-3-[4-(2,6-dichlorobenzoyl)oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid?

The IUPAC name of 2-[[(2S)-2-[[2-[[2-[[(2S)-3-[4-(2,6-dichlorobenzoyl)oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid (CID 11125591) is 2-[[(2S)-2-[[2-[[2-[[(2S)-3-[4-(2,6-dichlorobenzoyl)oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[(2S)-2-[[2-[[2-[[(2S)-3-[4-(2,6-dichlorobenzoyl)oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid?

The canonical SMILES for 2-[[(2S)-2-[[2-[[2-[[(2S)-3-[4-(2,6-dichlorobenzoyl)oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OC(=O)c2c(Cl)cccc2Cl)cc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O.

What is the InChIKey of 2-[[(2S)-2-[[2-[[2-[[(2S)-3-[4-(2,6-dichlorobenzoyl)oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid?

The InChIKey is OWNYHXOQUKMGOT-SVBPBHIXSA-N. The full InChI is InChI=1S/C36H39Cl2N5O10/c1-36(2,3)53-35(51)43-27(17-22-12-14-23(15-13-22)52-34(50)31-24(37)10-7-11-25(31)38)33(49)40-18-28(44)39-19-29(45)42-26(32(48)41-20-30(46)47)16-21-8-5-4-6-9-21/h4-15,26-27H,16-20H2,1-3H3,(H,39,44)(H,40,49)(H,41,48)(H,42,45)(H,43,51)(H,46,47)/t26-,27-/m0/s1.

What are the key properties of 2-[[(2S)-2-[[2-[[2-[[(2S)-3-[4-(2,6-dichlorobenzoyl)oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid?

2-[[(2S)-2-[[2-[[2-[[(2S)-3-[4-(2,6-dichlorobenzoyl)oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid has a molecular weight of 772.64 g/mol, XLogP of 2.81, 16 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-[[2-[[2-[[(2S)-3-[4-(2,6-dichlorobenzoyl)oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid is sourced from PubChem (CID 11125591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).