ethyl (2S)-2-[[4-[5-[4-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperazin-1-yl]pentoxy]-3,5-dichloro-2-hydroxybenzoyl]amino]-3-phenylpropanoate

C35H43Cl2N5O6 — CID 139270452

About ethyl (2S)-2-[[4-[5-[4-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperazin-1-yl]pentoxy]-3,5-dichloro-2-hydroxybenzoyl]amino]-3-phenylpropanoate

ethyl (2S)-2-[[4-[5-[4-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperazin-1-yl]pentoxy]-3,5-dichloro-2-hydroxybenzoyl]amino]-3-phenylpropanoate (PubChem CID 139270452) has the molecular formula C35H43Cl2N5O6 and a molecular weight of 700.66 g/mol. Its IUPAC name is ethyl (2S)-2-[[4-[5-[4-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperazin-1-yl]pentoxy]-3,5-dichloro-2-hydroxybenzoyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[4-[5-[4-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperazin-1-yl]pentoxy]-3,5-dichloro-2-hydroxybenzoyl]amino]-3-phenylpropanoate
• PubChem CID: 139270452
• Molecular Formula: C35H43Cl2N5O6
• Molecular Weight: 700.66 g/mol
• Exact Mass: 699.26
• IUPAC Name: ethyl (2S)-2-[[4-[5-[4-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperazin-1-yl]pentoxy]-3,5-dichloro-2-hydroxybenzoyl]amino]-3-phenylpropanoate
• SMILES: C#CCCC1(CCC(=O)N2CCN(CCCCCOc3c(Cl)cc(C(=O)N[C@@H](Cc4ccccc4)C(=O)OCC)c(O)c3Cl)CC2)N=N1
• InChI: InChI=1S/C35H43Cl2N5O6/c1-3-5-15-35(39-40-35)16-14-29(43)42-20-18-41(19-21-42)17-10-7-11-22-48-32-27(36)24-26(31(44)30(32)37)33(45)38-28(34(46)47-4-2)23-25-12-8-6-9-13-25/h1,6,8-9,12-13,24,28,44H,4-5,7,10-11,14-23H2,2H3,(H,38,45)/t28-/m0/s1
• InChIKey: NAIHDCYSAQHROI-NDEPHWFRSA-N
• XLogP: 5.65
• TPSA: 133.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.66
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[4-[5-[4-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperazin-1-yl]pentoxy]-3,5-dichloro-2-hydroxybenzoyl]amino]-3-phenylpropanoate?

The IUPAC name of ethyl (2S)-2-[[4-[5-[4-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperazin-1-yl]pentoxy]-3,5-dichloro-2-hydroxybenzoyl]amino]-3-phenylpropanoate (CID 139270452) is ethyl (2S)-2-[[4-[5-[4-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperazin-1-yl]pentoxy]-3,5-dichloro-2-hydroxybenzoyl]amino]-3-phenylpropanoate.

What is the SMILES notation for ethyl (2S)-2-[[4-[5-[4-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperazin-1-yl]pentoxy]-3,5-dichloro-2-hydroxybenzoyl]amino]-3-phenylpropanoate?

The canonical SMILES for ethyl (2S)-2-[[4-[5-[4-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperazin-1-yl]pentoxy]-3,5-dichloro-2-hydroxybenzoyl]amino]-3-phenylpropanoate is C#CCCC1(CCC(=O)N2CCN(CCCCCOc3c(Cl)cc(C(=O)N[C@@H](Cc4ccccc4)C(=O)OCC)c(O)c3Cl)CC2)N=N1.

What is the InChIKey of ethyl (2S)-2-[[4-[5-[4-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperazin-1-yl]pentoxy]-3,5-dichloro-2-hydroxybenzoyl]amino]-3-phenylpropanoate?

The InChIKey is NAIHDCYSAQHROI-NDEPHWFRSA-N. The full InChI is InChI=1S/C35H43Cl2N5O6/c1-3-5-15-35(39-40-35)16-14-29(43)42-20-18-41(19-21-42)17-10-7-11-22-48-32-27(36)24-26(31(44)30(32)37)33(45)38-28(34(46)47-4-2)23-25-12-8-6-9-13-25/h1,6,8-9,12-13,24,28,44H,4-5,7,10-11,14-23H2,2H3,(H,38,45)/t28-/m0/s1.

What are the key properties of ethyl (2S)-2-[[4-[5-[4-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperazin-1-yl]pentoxy]-3,5-dichloro-2-hydroxybenzoyl]amino]-3-phenylpropanoate?

ethyl (2S)-2-[[4-[5-[4-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperazin-1-yl]pentoxy]-3,5-dichloro-2-hydroxybenzoyl]amino]-3-phenylpropanoate has a molecular weight of 700.66 g/mol, XLogP of 5.65, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[4-[5-[4-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperazin-1-yl]pentoxy]-3,5-dichloro-2-hydroxybenzoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 139270452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).