tert-butyl 4-[(2S)-3-[4-(2-formyloxyethyl)piperazin-1-yl]-2-[[4-[2-(methoxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]benzoate

C38H46N4O7 — CID 175263554

About tert-butyl 4-[(2S)-3-[4-(2-formyloxyethyl)piperazin-1-yl]-2-[[4-[2-(methoxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]benzoate

tert-butyl 4-[(2S)-3-[4-(2-formyloxyethyl)piperazin-1-yl]-2-[[4-[2-(methoxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]benzoate (PubChem CID 175263554) has the molecular formula C38H46N4O7 and a molecular weight of 670.81 g/mol. Its IUPAC name is tert-butyl 4-[(2S)-3-[4-(2-formyloxyethyl)piperazin-1-yl]-2-[[4-[2-(methoxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]benzoate.

Molecular Properties

• Compound Name: tert-butyl 4-[(2S)-3-[4-(2-formyloxyethyl)piperazin-1-yl]-2-[[4-[2-(methoxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]benzoate
• PubChem CID: 175263554
• Molecular Formula: C38H46N4O7
• Molecular Weight: 670.81 g/mol
• Exact Mass: 670.34
• IUPAC Name: tert-butyl 4-[(2S)-3-[4-(2-formyloxyethyl)piperazin-1-yl]-2-[[4-[2-(methoxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]benzoate
• SMILES: COCC1CC1c1cc(C(=O)N[C@@H](Cc2ccc(C(=O)OC(C)(C)C)cc2)C(=O)N2CCN(CCOC=O)CC2)nc(-c2ccccc2)c1
• InChI: InChI=1S/C38H46N4O7/c1-38(2,3)49-37(46)28-12-10-26(11-13-28)20-34(36(45)42-16-14-41(15-17-42)18-19-48-25-43)40-35(44)33-23-29(31-21-30(31)24-47-4)22-32(39-33)27-8-6-5-7-9-27/h5-13,22-23,25,30-31,34H,14-21,24H2,1-4H3,(H,40,44)/t30?,31?,34-/m0/s1
• InChIKey: VLTDGJYVQBHCIA-SLXWVAMBSA-N
• XLogP: 4.11
• TPSA: 127.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	670.81
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S)-3-[4-(2-formyloxyethyl)piperazin-1-yl]-2-[[4-[2-(methoxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]benzoate?

The IUPAC name of tert-butyl 4-[(2S)-3-[4-(2-formyloxyethyl)piperazin-1-yl]-2-[[4-[2-(methoxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]benzoate (CID 175263554) is tert-butyl 4-[(2S)-3-[4-(2-formyloxyethyl)piperazin-1-yl]-2-[[4-[2-(methoxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]benzoate.

What is the SMILES notation for tert-butyl 4-[(2S)-3-[4-(2-formyloxyethyl)piperazin-1-yl]-2-[[4-[2-(methoxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]benzoate?

The canonical SMILES for tert-butyl 4-[(2S)-3-[4-(2-formyloxyethyl)piperazin-1-yl]-2-[[4-[2-(methoxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]benzoate is COCC1CC1c1cc(C(=O)N[C@@H](Cc2ccc(C(=O)OC(C)(C)C)cc2)C(=O)N2CCN(CCOC=O)CC2)nc(-c2ccccc2)c1.

What is the InChIKey of tert-butyl 4-[(2S)-3-[4-(2-formyloxyethyl)piperazin-1-yl]-2-[[4-[2-(methoxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]benzoate?

The InChIKey is VLTDGJYVQBHCIA-SLXWVAMBSA-N. The full InChI is InChI=1S/C38H46N4O7/c1-38(2,3)49-37(46)28-12-10-26(11-13-28)20-34(36(45)42-16-14-41(15-17-42)18-19-48-25-43)40-35(44)33-23-29(31-21-30(31)24-47-4)22-32(39-33)27-8-6-5-7-9-27/h5-13,22-23,25,30-31,34H,14-21,24H2,1-4H3,(H,40,44)/t30?,31?,34-/m0/s1.

What are the key properties of tert-butyl 4-[(2S)-3-[4-(2-formyloxyethyl)piperazin-1-yl]-2-[[4-[2-(methoxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]benzoate?

tert-butyl 4-[(2S)-3-[4-(2-formyloxyethyl)piperazin-1-yl]-2-[[4-[2-(methoxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]benzoate has a molecular weight of 670.81 g/mol, XLogP of 4.11, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(2S)-3-[4-(2-formyloxyethyl)piperazin-1-yl]-2-[[4-[2-(methoxymethyl)cyclopropyl]-6-phenylpyridine-2-carbonyl]amino]-3-oxopropyl]benzoate is sourced from PubChem (CID 175263554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).