tert-butyl 2-[[3-[[(E,2S)-7-amino-7-oxo-2-(oxolan-3-yloxycarbonylamino)hept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(2-methylpropyl)benzimidazole-1-carboxylate

C34H44N6O8 — CID 146348285

IUPACtert-butyl 2-[[3-[[(E,2S)-7-amino-7-oxo-2-(oxolan-3-yloxycarbonylamino)hept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(2-methylpropyl)benzimidazole-1-carboxylate
SMILESCC(C)Cc1cccc2c1nc(Cn1cccc(NC(=O)[C@H](CC/C=C/C(N)=O)NC(=O)OC3CCOC3)c1=O)n2C(=O)OC(C)(C)C
InChIInChI=1S/C34H44N6O8/c1-21(2)18-22-10-8-13-26-29(22)38-28(40(26)33(45)48-34(3,4)5)19-39-16-9-12-25(31(39)43)36-30(42)24(11-6-7-14-27(35)41)37-32(44)47-23-15-17-46-20-23/h7-10,12-14,16,21,23-24H,6,11,15,17-20H2,1-5H3,(H2,35,41)(H,36,42)(H,37,44)/b14-7+/t23?,24-/m0/s1
InChIKeyPEAMUPZUZSKPNN-OSNXMSNISA-N
MW664.76 g/mol
LogP3.87
Rot. Bonds12

About tert-butyl 2-[[3-[[(E,2S)-7-amino-7-oxo-2-(oxolan-3-yloxycarbonylamino)hept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(2-methylpropyl)benzimidazole-1-carboxylate

tert-butyl 2-[[3-[[(E,2S)-7-amino-7-oxo-2-(oxolan-3-yloxycarbonylamino)hept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(2-methylpropyl)benzimidazole-1-carboxylate (PubChem CID 146348285) has the molecular formula C34H44N6O8 and a molecular weight of 664.76 g/mol. Its IUPAC name is tert-butyl 2-[[3-[[(E,2S)-7-amino-7-oxo-2-(oxolan-3-yloxycarbonylamino)hept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(2-methylpropyl)benzimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[3-[[(E,2S)-7-amino-7-oxo-2-(oxolan-3-yloxycarbonylamino)hept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(2-methylpropyl)benzimidazole-1-carboxylate
PubChem CID146348285
Molecular FormulaC34H44N6O8
Molecular Weight664.76 g/mol
Exact Mass664.32
IUPAC Nametert-butyl 2-[[3-[[(E,2S)-7-amino-7-oxo-2-(oxolan-3-yloxycarbonylamino)hept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(2-methylpropyl)benzimidazole-1-carboxylate
SMILESCC(C)Cc1cccc2c1nc(Cn1cccc(NC(=O)[C@H](CC/C=C/C(N)=O)NC(=O)OC3CCOC3)c1=O)n2C(=O)OC(C)(C)C
InChIInChI=1S/C34H44N6O8/c1-21(2)18-22-10-8-13-26-29(22)38-28(40(26)33(45)48-34(3,4)5)19-39-16-9-12-25(31(39)43)36-30(42)24(11-6-7-14-27(35)41)37-32(44)47-23-15-17-46-20-23/h7-10,12-14,16,21,23-24H,6,11,15,17-20H2,1-5H3,(H2,35,41)(H,36,42)(H,37,44)/b14-7+/t23?,24-/m0/s1
InChIKeyPEAMUPZUZSKPNN-OSNXMSNISA-N
XLogP3.87
TPSA185.87 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.76
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[[3-[[(E,2S)-7-amino-7-oxo-2-(oxolan-3-yloxycarbonylamino)hept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(2-methylpropyl)benzimidazole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-[[(E,2S)-7-amino-7-oxo-2-(oxolan-3-yloxycarbonylamino)hept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(2-methylpropyl)benzimidazole-1-carboxylate?
The IUPAC name of tert-butyl 2-[[3-[[(E,2S)-7-amino-7-oxo-2-(oxolan-3-yloxycarbonylamino)hept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(2-methylpropyl)benzimidazole-1-carboxylate (CID 146348285) is tert-butyl 2-[[3-[[(E,2S)-7-amino-7-oxo-2-(oxolan-3-yloxycarbonylamino)hept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(2-methylpropyl)benzimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[3-[[(E,2S)-7-amino-7-oxo-2-(oxolan-3-yloxycarbonylamino)hept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(2-methylpropyl)benzimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[3-[[(E,2S)-7-amino-7-oxo-2-(oxolan-3-yloxycarbonylamino)hept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(2-methylpropyl)benzimidazole-1-carboxylate is CC(C)Cc1cccc2c1nc(Cn1cccc(NC(=O)[C@H](CC/C=C/C(N)=O)NC(=O)OC3CCOC3)c1=O)n2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[3-[[(E,2S)-7-amino-7-oxo-2-(oxolan-3-yloxycarbonylamino)hept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(2-methylpropyl)benzimidazole-1-carboxylate?
The InChIKey is PEAMUPZUZSKPNN-OSNXMSNISA-N. The full InChI is InChI=1S/C34H44N6O8/c1-21(2)18-22-10-8-13-26-29(22)38-28(40(26)33(45)48-34(3,4)5)19-39-16-9-12-25(31(39)43)36-30(42)24(11-6-7-14-27(35)41)37-32(44)47-23-15-17-46-20-23/h7-10,12-14,16,21,23-24H,6,11,15,17-20H2,1-5H3,(H2,35,41)(H,36,42)(H,37,44)/b14-7+/t23?,24-/m0/s1.
What are the key properties of tert-butyl 2-[[3-[[(E,2S)-7-amino-7-oxo-2-(oxolan-3-yloxycarbonylamino)hept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(2-methylpropyl)benzimidazole-1-carboxylate?
tert-butyl 2-[[3-[[(E,2S)-7-amino-7-oxo-2-(oxolan-3-yloxycarbonylamino)hept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(2-methylpropyl)benzimidazole-1-carboxylate has a molecular weight of 664.76 g/mol, XLogP of 3.87, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-[[(E,2S)-7-amino-7-oxo-2-(oxolan-3-yloxycarbonylamino)hept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(2-methylpropyl)benzimidazole-1-carboxylate is sourced from PubChem (CID 146348285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).