tert-butyl 2-[[(2S)-2-[[2-[6-(2,5-dihydroxy-2,5-dihydropyrrol-1-yl)hexanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]acetate

C27H40N4O7 — CID 175596129

About tert-butyl 2-[[(2S)-2-[[2-[6-(2,5-dihydroxy-2,5-dihydropyrrol-1-yl)hexanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]acetate

tert-butyl 2-[[(2S)-2-[[2-[6-(2,5-dihydroxy-2,5-dihydropyrrol-1-yl)hexanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]acetate (PubChem CID 175596129) has the molecular formula C27H40N4O7 and a molecular weight of 532.64 g/mol. Its IUPAC name is tert-butyl 2-[[(2S)-2-[[2-[6-(2,5-dihydroxy-2,5-dihydropyrrol-1-yl)hexanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[[(2S)-2-[[2-[6-(2,5-dihydroxy-2,5-dihydropyrrol-1-yl)hexanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]acetate
• PubChem CID: 175596129
• Molecular Formula: C27H40N4O7
• Molecular Weight: 532.64 g/mol
• Exact Mass: 532.29
• IUPAC Name: tert-butyl 2-[[(2S)-2-[[2-[6-(2,5-dihydroxy-2,5-dihydropyrrol-1-yl)hexanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]acetate
• SMILES: CC(C)(C)OC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CCCCCN1C(O)C=CC1O
• InChI: InChI=1S/C27H40N4O7/c1-27(2,3)38-25(36)18-29-26(37)20(16-19-10-6-4-7-11-19)30-22(33)17-28-21(32)12-8-5-9-15-31-23(34)13-14-24(31)35/h4,6-7,10-11,13-14,20,23-24,34-35H,5,8-9,12,15-18H2,1-3H3,(H,28,32)(H,29,37)(H,30,33)/t20-,23?,24?/m0/s1
• InChIKey: HXNOYYWYXGZLBJ-XOYNAWAESA-N
• XLogP: 0.36
• TPSA: 157.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.64
LogP ≤ 5	0.36
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2S)-2-[[2-[6-(2,5-dihydroxy-2,5-dihydropyrrol-1-yl)hexanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]acetate?

The IUPAC name of tert-butyl 2-[[(2S)-2-[[2-[6-(2,5-dihydroxy-2,5-dihydropyrrol-1-yl)hexanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]acetate (CID 175596129) is tert-butyl 2-[[(2S)-2-[[2-[6-(2,5-dihydroxy-2,5-dihydropyrrol-1-yl)hexanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]acetate.

What is the SMILES notation for tert-butyl 2-[[(2S)-2-[[2-[6-(2,5-dihydroxy-2,5-dihydropyrrol-1-yl)hexanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]acetate?

The canonical SMILES for tert-butyl 2-[[(2S)-2-[[2-[6-(2,5-dihydroxy-2,5-dihydropyrrol-1-yl)hexanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]acetate is CC(C)(C)OC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CCCCCN1C(O)C=CC1O.

What is the InChIKey of tert-butyl 2-[[(2S)-2-[[2-[6-(2,5-dihydroxy-2,5-dihydropyrrol-1-yl)hexanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]acetate?

The InChIKey is HXNOYYWYXGZLBJ-XOYNAWAESA-N. The full InChI is InChI=1S/C27H40N4O7/c1-27(2,3)38-25(36)18-29-26(37)20(16-19-10-6-4-7-11-19)30-22(33)17-28-21(32)12-8-5-9-15-31-23(34)13-14-24(31)35/h4,6-7,10-11,13-14,20,23-24,34-35H,5,8-9,12,15-18H2,1-3H3,(H,28,32)(H,29,37)(H,30,33)/t20-,23?,24?/m0/s1.

What are the key properties of tert-butyl 2-[[(2S)-2-[[2-[6-(2,5-dihydroxy-2,5-dihydropyrrol-1-yl)hexanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]acetate?

tert-butyl 2-[[(2S)-2-[[2-[6-(2,5-dihydroxy-2,5-dihydropyrrol-1-yl)hexanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]acetate has a molecular weight of 532.64 g/mol, XLogP of 0.36, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[(2S)-2-[[2-[6-(2,5-dihydroxy-2,5-dihydropyrrol-1-yl)hexanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]acetate is sourced from PubChem (CID 175596129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).