methyl N-[(E,2S)-7-amino-1-[[1-[[4-(1-hydroxy-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate

C26H32N6O6 — CID 150380688

IUPACmethyl N-[(E,2S)-7-amino-1-[[1-[[4-(1-hydroxy-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
SMILESCOC(=O)N[C@@H](CC/C=C/C(N)=O)C(=O)Nc1cccn(Cc2nc3c(C(O)C(C)C)cccc3[nH]2)c1=O
InChIInChI=1S/C26H32N6O6/c1-15(2)23(34)16-8-6-10-17-22(16)31-21(28-17)14-32-13-7-11-19(25(32)36)29-24(35)18(30-26(37)38-3)9-4-5-12-20(27)33/h5-8,10-13,15,18,23,34H,4,9,14H2,1-3H3,(H2,27,33)(H,28,31)(H,29,35)(H,30,37)/b12-5+/t18-,23?/m0/s1
InChIKeyGZRDKTGORJLIPR-JEWDKHCNSA-N
MW524.58 g/mol
LogP1.95
Rot. Bonds11

About methyl N-[(E,2S)-7-amino-1-[[1-[[4-(1-hydroxy-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate

methyl N-[(E,2S)-7-amino-1-[[1-[[4-(1-hydroxy-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate (PubChem CID 150380688) has the molecular formula C26H32N6O6 and a molecular weight of 524.58 g/mol. Its IUPAC name is methyl N-[(E,2S)-7-amino-1-[[1-[[4-(1-hydroxy-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(E,2S)-7-amino-1-[[1-[[4-(1-hydroxy-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
PubChem CID150380688
Molecular FormulaC26H32N6O6
Molecular Weight524.58 g/mol
Exact Mass524.24
IUPAC Namemethyl N-[(E,2S)-7-amino-1-[[1-[[4-(1-hydroxy-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
SMILESCOC(=O)N[C@@H](CC/C=C/C(N)=O)C(=O)Nc1cccn(Cc2nc3c(C(O)C(C)C)cccc3[nH]2)c1=O
InChIInChI=1S/C26H32N6O6/c1-15(2)23(34)16-8-6-10-17-22(16)31-21(28-17)14-32-13-7-11-19(25(32)36)29-24(35)18(30-26(37)38-3)9-4-5-12-20(27)33/h5-8,10-13,15,18,23,34H,4,9,14H2,1-3H3,(H2,27,33)(H,28,31)(H,29,35)(H,30,37)/b12-5+/t18-,23?/m0/s1
InChIKeyGZRDKTGORJLIPR-JEWDKHCNSA-N
XLogP1.95
TPSA181.43 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.58
LogP ≤ 51.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl N-[(E,2S)-7-amino-1-[[1-[[4-(1-hydroxy-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(E,2S)-7-amino-1-[[1-[[4-(1-hydroxy-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?
The IUPAC name of methyl N-[(E,2S)-7-amino-1-[[1-[[4-(1-hydroxy-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate (CID 150380688) is methyl N-[(E,2S)-7-amino-1-[[1-[[4-(1-hydroxy-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate.
What is the SMILES notation for methyl N-[(E,2S)-7-amino-1-[[1-[[4-(1-hydroxy-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?
The canonical SMILES for methyl N-[(E,2S)-7-amino-1-[[1-[[4-(1-hydroxy-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate is COC(=O)N[C@@H](CC/C=C/C(N)=O)C(=O)Nc1cccn(Cc2nc3c(C(O)C(C)C)cccc3[nH]2)c1=O.
What is the InChIKey of methyl N-[(E,2S)-7-amino-1-[[1-[[4-(1-hydroxy-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?
The InChIKey is GZRDKTGORJLIPR-JEWDKHCNSA-N. The full InChI is InChI=1S/C26H32N6O6/c1-15(2)23(34)16-8-6-10-17-22(16)31-21(28-17)14-32-13-7-11-19(25(32)36)29-24(35)18(30-26(37)38-3)9-4-5-12-20(27)33/h5-8,10-13,15,18,23,34H,4,9,14H2,1-3H3,(H2,27,33)(H,28,31)(H,29,35)(H,30,37)/b12-5+/t18-,23?/m0/s1.
What are the key properties of methyl N-[(E,2S)-7-amino-1-[[1-[[4-(1-hydroxy-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?
methyl N-[(E,2S)-7-amino-1-[[1-[[4-(1-hydroxy-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate has a molecular weight of 524.58 g/mol, XLogP of 1.95, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E,2S)-7-amino-1-[[1-[[4-(1-hydroxy-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate is sourced from PubChem (CID 150380688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).