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

C27H34N6O6 — CID 147431180

IUPACmethyl N-[(E,2S)-7-amino-1-[[1-[[4-(1-hydroxy-2,2-dimethylpropyl)-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)C)cccc3[nH]2)c1=O
InChIInChI=1S/C27H34N6O6/c1-27(2,3)23(35)16-9-7-11-17-22(16)32-21(29-17)15-33-14-8-12-19(25(33)37)30-24(36)18(31-26(38)39-4)10-5-6-13-20(28)34/h6-9,11-14,18,23,35H,5,10,15H2,1-4H3,(H2,28,34)(H,29,32)(H,30,36)(H,31,38)/b13-6+/t18-,23?/m0/s1
InChIKeyDUJFJZTZWIZRJO-LIMRLLDOSA-N
MW538.61 g/mol
LogP2.34
Rot. Bonds10

About methyl N-[(E,2S)-7-amino-1-[[1-[[4-(1-hydroxy-2,2-dimethylpropyl)-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-2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate (PubChem CID 147431180) has the molecular formula C27H34N6O6 and a molecular weight of 538.61 g/mol. Its IUPAC name is methyl N-[(E,2S)-7-amino-1-[[1-[[4-(1-hydroxy-2,2-dimethylpropyl)-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-2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
PubChem CID147431180
Molecular FormulaC27H34N6O6
Molecular Weight538.61 g/mol
Exact Mass538.25
IUPAC Namemethyl N-[(E,2S)-7-amino-1-[[1-[[4-(1-hydroxy-2,2-dimethylpropyl)-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)C)cccc3[nH]2)c1=O
InChIInChI=1S/C27H34N6O6/c1-27(2,3)23(35)16-9-7-11-17-22(16)32-21(29-17)15-33-14-8-12-19(25(33)37)30-24(36)18(31-26(38)39-4)10-5-6-13-20(28)34/h6-9,11-14,18,23,35H,5,10,15H2,1-4H3,(H2,28,34)(H,29,32)(H,30,36)(H,31,38)/b13-6+/t18-,23?/m0/s1
InChIKeyDUJFJZTZWIZRJO-LIMRLLDOSA-N
XLogP2.34
TPSA181.43 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.61
LogP ≤ 52.34
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-2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate 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 methyl N-[(E,2S)-7-amino-1-[[1-[[4-(1-hydroxy-2,2-dimethylpropyl)-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-2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate (CID 147431180) is methyl N-[(E,2S)-7-amino-1-[[1-[[4-(1-hydroxy-2,2-dimethylpropyl)-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-2,2-dimethylpropyl)-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-2,2-dimethylpropyl)-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)C)cccc3[nH]2)c1=O.
What is the InChIKey of methyl N-[(E,2S)-7-amino-1-[[1-[[4-(1-hydroxy-2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?
The InChIKey is DUJFJZTZWIZRJO-LIMRLLDOSA-N. The full InChI is InChI=1S/C27H34N6O6/c1-27(2,3)23(35)16-9-7-11-17-22(16)32-21(29-17)15-33-14-8-12-19(25(33)37)30-24(36)18(31-26(38)39-4)10-5-6-13-20(28)34/h6-9,11-14,18,23,35H,5,10,15H2,1-4H3,(H2,28,34)(H,29,32)(H,30,36)(H,31,38)/b13-6+/t18-,23?/m0/s1.
What are the key properties of methyl N-[(E,2S)-7-amino-1-[[1-[[4-(1-hydroxy-2,2-dimethylpropyl)-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-2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate has a molecular weight of 538.61 g/mol, XLogP of 2.34, 10 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-2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate is sourced from PubChem (CID 147431180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).