tert-butyl N-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl]-N-[[2-(hydroxymethyl)-3-pyridinyl]methyl]carbamate

C27H36N4O5 — CID 66959969

IUPACtert-butyl N-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl]-N-[[2-(hydroxymethyl)-3-pyridinyl]methyl]carbamate
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CN(Cc3cccnc3CO)C(=O)OC(C)(C)C)ccc21
InChIInChI=1S/C27H36N4O5/c1-8-31-21-12-11-18(14-22(21)29(7)23(33)27(5,6)24(31)34)15-30(25(35)36-26(2,3)4)16-19-10-9-13-28-20(19)17-32/h9-14,32H,8,15-17H2,1-7H3
InChIKeyDECIIGKEKXMXLE-UHFFFAOYSA-N
MW496.61 g/mol
LogP3.87
Rot. Bonds6

About tert-butyl N-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl]-N-[[2-(hydroxymethyl)-3-pyridinyl]methyl]carbamate

tert-butyl N-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl]-N-[[2-(hydroxymethyl)-3-pyridinyl]methyl]carbamate (PubChem CID 66959969) has the molecular formula C27H36N4O5 and a molecular weight of 496.61 g/mol. Its IUPAC name is tert-butyl N-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl]-N-[[2-(hydroxymethyl)-3-pyridinyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl]-N-[[2-(hydroxymethyl)-3-pyridinyl]methyl]carbamate
PubChem CID66959969
Molecular FormulaC27H36N4O5
Molecular Weight496.61 g/mol
Exact Mass496.27
IUPAC Nametert-butyl N-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl]-N-[[2-(hydroxymethyl)-3-pyridinyl]methyl]carbamate
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CN(Cc3cccnc3CO)C(=O)OC(C)(C)C)ccc21
InChIInChI=1S/C27H36N4O5/c1-8-31-21-12-11-18(14-22(21)29(7)23(33)27(5,6)24(31)34)15-30(25(35)36-26(2,3)4)16-19-10-9-13-28-20(19)17-32/h9-14,32H,8,15-17H2,1-7H3
InChIKeyDECIIGKEKXMXLE-UHFFFAOYSA-N
XLogP3.87
TPSA103.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl]-N-[[2-(hydroxymethyl)-3-pyridinyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl]-N-[[2-(hydroxymethyl)-3-pyridinyl]methyl]carbamate (CID 66959969) is tert-butyl N-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl]-N-[[2-(hydroxymethyl)-3-pyridinyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl]-N-[[2-(hydroxymethyl)-3-pyridinyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl]-N-[[2-(hydroxymethyl)-3-pyridinyl]methyl]carbamate is CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CN(Cc3cccnc3CO)C(=O)OC(C)(C)C)ccc21.
What is the InChIKey of tert-butyl N-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl]-N-[[2-(hydroxymethyl)-3-pyridinyl]methyl]carbamate?
The InChIKey is DECIIGKEKXMXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O5/c1-8-31-21-12-11-18(14-22(21)29(7)23(33)27(5,6)24(31)34)15-30(25(35)36-26(2,3)4)16-19-10-9-13-28-20(19)17-32/h9-14,32H,8,15-17H2,1-7H3.
What are the key properties of tert-butyl N-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl]-N-[[2-(hydroxymethyl)-3-pyridinyl]methyl]carbamate?
tert-butyl N-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl]-N-[[2-(hydroxymethyl)-3-pyridinyl]methyl]carbamate has a molecular weight of 496.61 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl]-N-[[2-(hydroxymethyl)-3-pyridinyl]methyl]carbamate is sourced from PubChem (CID 66959969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).