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

C34H46N6O6 — CID 167295702

IUPAC(3-ethyloxolan-3-yl) N-[(E,2S)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
SMILESCCC1(OC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc2cccn(Cc3nc4c(CC(C)(C)C)cccc4[nH]3)c2=O)CCOC1
InChIInChI=1S/C34H46N6O6/c1-7-34(17-19-45-22-34)46-32(44)37-25(13-8-9-16-28(41)39(5)6)30(42)36-26-15-11-18-40(31(26)43)21-27-35-24-14-10-12-23(29(24)38-27)20-33(2,3)4/h9-12,14-16,18,25H,7-8,13,17,19-22H2,1-6H3,(H,35,38)(H,36,42)(H,37,44)/b16-9+/t25-,34?/m0/s1
InChIKeyUWQIWTGYESBNJY-MLMWMEHYSA-N
MW634.78 g/mol
LogP4.39
Rot. Bonds12

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

(3-ethyloxolan-3-yl) N-[(E,2S)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate (PubChem CID 167295702) has the molecular formula C34H46N6O6 and a molecular weight of 634.78 g/mol. Its IUPAC name is (3-ethyloxolan-3-yl) N-[(E,2S)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate.

Molecular Properties

Compound Name(3-ethyloxolan-3-yl) N-[(E,2S)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
PubChem CID167295702
Molecular FormulaC34H46N6O6
Molecular Weight634.78 g/mol
Exact Mass634.35
IUPAC Name(3-ethyloxolan-3-yl) N-[(E,2S)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
SMILESCCC1(OC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc2cccn(Cc3nc4c(CC(C)(C)C)cccc4[nH]3)c2=O)CCOC1
InChIInChI=1S/C34H46N6O6/c1-7-34(17-19-45-22-34)46-32(44)37-25(13-8-9-16-28(41)39(5)6)30(42)36-26-15-11-18-40(31(26)43)21-27-35-24-14-10-12-23(29(24)38-27)20-33(2,3)4/h9-12,14-16,18,25H,7-8,13,17,19-22H2,1-6H3,(H,35,38)(H,36,42)(H,37,44)/b16-9+/t25-,34?/m0/s1
InChIKeyUWQIWTGYESBNJY-MLMWMEHYSA-N
XLogP4.39
TPSA147.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.78
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3-ethyloxolan-3-yl) N-[(E,2S)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-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 (3-ethyloxolan-3-yl) N-[(E,2S)-7-(dimethylamino)-1-[[1-[[4-(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 (3-ethyloxolan-3-yl) N-[(E,2S)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate (CID 167295702) is (3-ethyloxolan-3-yl) N-[(E,2S)-7-(dimethylamino)-1-[[1-[[4-(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 (3-ethyloxolan-3-yl) N-[(E,2S)-7-(dimethylamino)-1-[[1-[[4-(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 (3-ethyloxolan-3-yl) N-[(E,2S)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate is CCC1(OC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc2cccn(Cc3nc4c(CC(C)(C)C)cccc4[nH]3)c2=O)CCOC1.
What is the InChIKey of (3-ethyloxolan-3-yl) N-[(E,2S)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?
The InChIKey is UWQIWTGYESBNJY-MLMWMEHYSA-N. The full InChI is InChI=1S/C34H46N6O6/c1-7-34(17-19-45-22-34)46-32(44)37-25(13-8-9-16-28(41)39(5)6)30(42)36-26-15-11-18-40(31(26)43)21-27-35-24-14-10-12-23(29(24)38-27)20-33(2,3)4/h9-12,14-16,18,25H,7-8,13,17,19-22H2,1-6H3,(H,35,38)(H,36,42)(H,37,44)/b16-9+/t25-,34?/m0/s1.
What are the key properties of (3-ethyloxolan-3-yl) N-[(E,2S)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?
(3-ethyloxolan-3-yl) N-[(E,2S)-7-(dimethylamino)-1-[[1-[[4-(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 634.78 g/mol, XLogP of 4.39, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyloxolan-3-yl) N-[(E,2S)-7-(dimethylamino)-1-[[1-[[4-(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 167295702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).