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

C30H38N6O6 — CID 151423590

IUPACoxolan-3-yl N-[(E,2S)-7-amino-1-[[1-[[4-(2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
SMILESCC(C)(C)Cc1cccc2[nH]c(Cn3cccc(NC(=O)[C@H](CC/C=C/C(N)=O)NC(=O)OC4CCOC4)c3=O)nc12
InChIInChI=1S/C30H38N6O6/c1-30(2,3)16-19-8-6-10-21-26(19)35-25(32-21)17-36-14-7-11-23(28(36)39)33-27(38)22(9-4-5-12-24(31)37)34-29(40)42-20-13-15-41-18-20/h5-8,10-12,14,20,22H,4,9,13,15-18H2,1-3H3,(H2,31,37)(H,32,35)(H,33,38)(H,34,40)/b12-5+/t20?,22-/m0/s1
InChIKeyPBBCXBFIZAFEMD-UOZDQRIMSA-N
MW578.67 g/mol
LogP3.01
Rot. Bonds11

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

oxolan-3-yl N-[(E,2S)-7-amino-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 151423590) has the molecular formula C30H38N6O6 and a molecular weight of 578.67 g/mol. Its IUPAC name is oxolan-3-yl N-[(E,2S)-7-amino-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 Nameoxolan-3-yl N-[(E,2S)-7-amino-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 CID151423590
Molecular FormulaC30H38N6O6
Molecular Weight578.67 g/mol
Exact Mass578.29
IUPAC Nameoxolan-3-yl N-[(E,2S)-7-amino-1-[[1-[[4-(2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
SMILESCC(C)(C)Cc1cccc2[nH]c(Cn3cccc(NC(=O)[C@H](CC/C=C/C(N)=O)NC(=O)OC4CCOC4)c3=O)nc12
InChIInChI=1S/C30H38N6O6/c1-30(2,3)16-19-8-6-10-21-26(19)35-25(32-21)17-36-14-7-11-23(28(36)39)33-27(38)22(9-4-5-12-24(31)37)34-29(40)42-20-13-15-41-18-20/h5-8,10-12,14,20,22H,4,9,13,15-18H2,1-3H3,(H2,31,37)(H,32,35)(H,33,38)(H,34,40)/b12-5+/t20?,22-/m0/s1
InChIKeyPBBCXBFIZAFEMD-UOZDQRIMSA-N
XLogP3.01
TPSA170.43 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.67
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze oxolan-3-yl N-[(E,2S)-7-amino-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 oxolan-3-yl N-[(E,2S)-7-amino-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 oxolan-3-yl N-[(E,2S)-7-amino-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 151423590) is oxolan-3-yl N-[(E,2S)-7-amino-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 oxolan-3-yl N-[(E,2S)-7-amino-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 oxolan-3-yl N-[(E,2S)-7-amino-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 CC(C)(C)Cc1cccc2[nH]c(Cn3cccc(NC(=O)[C@H](CC/C=C/C(N)=O)NC(=O)OC4CCOC4)c3=O)nc12.
What is the InChIKey of oxolan-3-yl N-[(E,2S)-7-amino-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 PBBCXBFIZAFEMD-UOZDQRIMSA-N. The full InChI is InChI=1S/C30H38N6O6/c1-30(2,3)16-19-8-6-10-21-26(19)35-25(32-21)17-36-14-7-11-23(28(36)39)33-27(38)22(9-4-5-12-24(31)37)34-29(40)42-20-13-15-41-18-20/h5-8,10-12,14,20,22H,4,9,13,15-18H2,1-3H3,(H2,31,37)(H,32,35)(H,33,38)(H,34,40)/b12-5+/t20?,22-/m0/s1.
What are the key properties of oxolan-3-yl N-[(E,2S)-7-amino-1-[[1-[[4-(2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?
oxolan-3-yl N-[(E,2S)-7-amino-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 578.67 g/mol, XLogP of 3.01, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-3-yl N-[(E,2S)-7-amino-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 151423590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).