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

C39H48N6O7 — CID 151217525

IUPACtert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-7-oxo-2-(phenylmethoxycarbonylamino)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(=O)N(C)C)NC(=O)OCc3ccccc3)c1=O)n2C(=O)OC(C)(C)C
InChIInChI=1S/C39H48N6O7/c1-26(2)23-28-17-13-20-31-34(28)42-32(45(31)38(50)52-39(3,4)5)24-44-22-14-19-30(36(44)48)40-35(47)29(18-11-12-21-33(46)43(6)7)41-37(49)51-25-27-15-9-8-10-16-27/h8-10,12-17,19-22,26,29H,11,18,23-25H2,1-7H3,(H,40,47)(H,41,49)/b21-12+/t29-/m0/s1
InChIKeyNLOOFNWJGIHWAJ-DMHSOGNXSA-N
MW712.85 g/mol
LogP5.89
Rot. Bonds13

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

tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-7-oxo-2-(phenylmethoxycarbonylamino)hept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(2-methylpropyl)benzimidazole-1-carboxylate (PubChem CID 151217525) has the molecular formula C39H48N6O7 and a molecular weight of 712.85 g/mol. Its IUPAC name is tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-7-oxo-2-(phenylmethoxycarbonylamino)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-(dimethylamino)-7-oxo-2-(phenylmethoxycarbonylamino)hept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(2-methylpropyl)benzimidazole-1-carboxylate
PubChem CID151217525
Molecular FormulaC39H48N6O7
Molecular Weight712.85 g/mol
Exact Mass712.36
IUPAC Nametert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-7-oxo-2-(phenylmethoxycarbonylamino)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(=O)N(C)C)NC(=O)OCc3ccccc3)c1=O)n2C(=O)OC(C)(C)C
InChIInChI=1S/C39H48N6O7/c1-26(2)23-28-17-13-20-31-34(28)42-32(45(31)38(50)52-39(3,4)5)24-44-22-14-19-30(36(44)48)40-35(47)29(18-11-12-21-33(46)43(6)7)41-37(49)51-25-27-15-9-8-10-16-27/h8-10,12-17,19-22,26,29H,11,18,23-25H2,1-7H3,(H,40,47)(H,41,49)/b21-12+/t29-/m0/s1
InChIKeyNLOOFNWJGIHWAJ-DMHSOGNXSA-N
XLogP5.89
TPSA153.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.85
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-7-oxo-2-(phenylmethoxycarbonylamino)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-(dimethylamino)-7-oxo-2-(phenylmethoxycarbonylamino)hept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(2-methylpropyl)benzimidazole-1-carboxylate (CID 151217525) is tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-7-oxo-2-(phenylmethoxycarbonylamino)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-(dimethylamino)-7-oxo-2-(phenylmethoxycarbonylamino)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-(dimethylamino)-7-oxo-2-(phenylmethoxycarbonylamino)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(=O)N(C)C)NC(=O)OCc3ccccc3)c1=O)n2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-7-oxo-2-(phenylmethoxycarbonylamino)hept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(2-methylpropyl)benzimidazole-1-carboxylate?
The InChIKey is NLOOFNWJGIHWAJ-DMHSOGNXSA-N. The full InChI is InChI=1S/C39H48N6O7/c1-26(2)23-28-17-13-20-31-34(28)42-32(45(31)38(50)52-39(3,4)5)24-44-22-14-19-30(36(44)48)40-35(47)29(18-11-12-21-33(46)43(6)7)41-37(49)51-25-27-15-9-8-10-16-27/h8-10,12-17,19-22,26,29H,11,18,23-25H2,1-7H3,(H,40,47)(H,41,49)/b21-12+/t29-/m0/s1.
What are the key properties of tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-7-oxo-2-(phenylmethoxycarbonylamino)hept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(2-methylpropyl)benzimidazole-1-carboxylate?
tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-7-oxo-2-(phenylmethoxycarbonylamino)hept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(2-methylpropyl)benzimidazole-1-carboxylate has a molecular weight of 712.85 g/mol, XLogP of 5.89, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-7-oxo-2-(phenylmethoxycarbonylamino)hept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(2-methylpropyl)benzimidazole-1-carboxylate is sourced from PubChem (CID 151217525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).