tert-butyl 2-[[3-[[(E,2S)-7-amino-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-7-[(2,4-difluorophenyl)methoxy]indole-1-carboxylate

C35H37F2N5O8 — CID 146363812

About tert-butyl 2-[[3-[[(E,2S)-7-amino-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-7-[(2,4-difluorophenyl)methoxy]indole-1-carboxylate

tert-butyl 2-[[3-[[(E,2S)-7-amino-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-7-[(2,4-difluorophenyl)methoxy]indole-1-carboxylate (PubChem CID 146363812) has the molecular formula C35H37F2N5O8 and a molecular weight of 693.70 g/mol. Its IUPAC name is tert-butyl 2-[[3-[[(E,2S)-7-amino-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-7-[(2,4-difluorophenyl)methoxy]indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[3-[[(E,2S)-7-amino-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-7-[(2,4-difluorophenyl)methoxy]indole-1-carboxylate
• PubChem CID: 146363812
• Molecular Formula: C35H37F2N5O8
• Molecular Weight: 693.70 g/mol
• Exact Mass: 693.26
• IUPAC Name: tert-butyl 2-[[3-[[(E,2S)-7-amino-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-7-[(2,4-difluorophenyl)methoxy]indole-1-carboxylate
• SMILES: COC(=O)N[C@@H](CC/C=C/C(N)=O)C(=O)Nc1cccn(Cc2cc3cccc(OCc4ccc(F)cc4F)c3n2C(=O)OC(C)(C)C)c1=O
• InChI: InChI=1S/C35H37F2N5O8/c1-35(2,3)50-34(47)42-24(17-21-9-7-12-28(30(21)42)49-20-22-14-15-23(36)18-25(22)37)19-41-16-8-11-27(32(41)45)39-31(44)26(40-33(46)48-4)10-5-6-13-29(38)43/h6-9,11-18,26H,5,10,19-20H2,1-4H3,(H2,38,43)(H,39,44)(H,40,46)/b13-6+/t26-/m0/s1
• InChIKey: IDUVPYNZHNJWLG-VMTASVPJSA-N
• XLogP: 4.98
• TPSA: 172.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	693.70
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-[[(E,2S)-7-amino-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-7-[(2,4-difluorophenyl)methoxy]indole-1-carboxylate?

The IUPAC name of tert-butyl 2-[[3-[[(E,2S)-7-amino-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-7-[(2,4-difluorophenyl)methoxy]indole-1-carboxylate (CID 146363812) is tert-butyl 2-[[3-[[(E,2S)-7-amino-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-7-[(2,4-difluorophenyl)methoxy]indole-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[[3-[[(E,2S)-7-amino-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-7-[(2,4-difluorophenyl)methoxy]indole-1-carboxylate?

The canonical SMILES for tert-butyl 2-[[3-[[(E,2S)-7-amino-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-7-[(2,4-difluorophenyl)methoxy]indole-1-carboxylate is COC(=O)N[C@@H](CC/C=C/C(N)=O)C(=O)Nc1cccn(Cc2cc3cccc(OCc4ccc(F)cc4F)c3n2C(=O)OC(C)(C)C)c1=O.

What is the InChIKey of tert-butyl 2-[[3-[[(E,2S)-7-amino-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-7-[(2,4-difluorophenyl)methoxy]indole-1-carboxylate?

The InChIKey is IDUVPYNZHNJWLG-VMTASVPJSA-N. The full InChI is InChI=1S/C35H37F2N5O8/c1-35(2,3)50-34(47)42-24(17-21-9-7-12-28(30(21)42)49-20-22-14-15-23(36)18-25(22)37)19-41-16-8-11-27(32(41)45)39-31(44)26(40-33(46)48-4)10-5-6-13-29(38)43/h6-9,11-18,26H,5,10,19-20H2,1-4H3,(H2,38,43)(H,39,44)(H,40,46)/b13-6+/t26-/m0/s1.

What are the key properties of tert-butyl 2-[[3-[[(E,2S)-7-amino-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-7-[(2,4-difluorophenyl)methoxy]indole-1-carboxylate?

tert-butyl 2-[[3-[[(E,2S)-7-amino-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-7-[(2,4-difluorophenyl)methoxy]indole-1-carboxylate has a molecular weight of 693.70 g/mol, XLogP of 4.98, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[3-[[(E,2S)-7-amino-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-7-[(2,4-difluorophenyl)methoxy]indole-1-carboxylate is sourced from PubChem (CID 146363812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).