methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate

C28H36N6O5 — CID 146363906

IUPACmethyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-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(=O)N(C)C)C(=O)Nc1cccn(Cc2cc3nccc(CC(C)C)c3[nH]2)c1=O
InChIInChI=1S/C28H36N6O5/c1-18(2)15-19-12-13-29-23-16-20(30-25(19)23)17-34-14-8-10-22(27(34)37)31-26(36)21(32-28(38)39-5)9-6-7-11-24(35)33(3)4/h7-8,10-14,16,18,21,30H,6,9,15,17H2,1-5H3,(H,31,36)(H,32,38)/b11-7+/t21-/m0/s1
InChIKeyVPVALSNLQQXMSS-AKERNLMBSA-N
MW536.63 g/mol
LogP3.06
Rot. Bonds11

About methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate

methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate (PubChem CID 146363906) has the molecular formula C28H36N6O5 and a molecular weight of 536.63 g/mol. Its IUPAC name is methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
PubChem CID146363906
Molecular FormulaC28H36N6O5
Molecular Weight536.63 g/mol
Exact Mass536.27
IUPAC Namemethyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-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(=O)N(C)C)C(=O)Nc1cccn(Cc2cc3nccc(CC(C)C)c3[nH]2)c1=O
InChIInChI=1S/C28H36N6O5/c1-18(2)15-19-12-13-29-23-16-20(30-25(19)23)17-34-14-8-10-22(27(34)37)31-26(36)21(32-28(38)39-5)9-6-7-11-24(35)33(3)4/h7-8,10-14,16,18,21,30H,6,9,15,17H2,1-5H3,(H,31,36)(H,32,38)/b11-7+/t21-/m0/s1
InChIKeyVPVALSNLQQXMSS-AKERNLMBSA-N
XLogP3.06
TPSA138.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.63
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-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-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-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-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate (CID 146363906) is methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-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-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-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-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-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(=O)N(C)C)C(=O)Nc1cccn(Cc2cc3nccc(CC(C)C)c3[nH]2)c1=O.
What is the InChIKey of methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?
The InChIKey is VPVALSNLQQXMSS-AKERNLMBSA-N. The full InChI is InChI=1S/C28H36N6O5/c1-18(2)15-19-12-13-29-23-16-20(30-25(19)23)17-34-14-8-10-22(27(34)37)31-26(36)21(32-28(38)39-5)9-6-7-11-24(35)33(3)4/h7-8,10-14,16,18,21,30H,6,9,15,17H2,1-5H3,(H,31,36)(H,32,38)/b11-7+/t21-/m0/s1.
What are the key properties of methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?
methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate has a molecular weight of 536.63 g/mol, XLogP of 3.06, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate is sourced from PubChem (CID 146363906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).