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

C27H36N4O5 — CID 67985365

IUPACtert-butyl N-[[2-(hydroxymethyl)-3-pyridinyl]methyl]-N-[1-(3,3,5-trimethyl-2,4-dioxo-1H-1,5-benzodiazepin-7-yl)propyl]carbamate
SMILESCCC(c1ccc2c(c1)N(C)C(=O)C(C)(C)C(=O)N2)N(Cc1cccnc1CO)C(=O)OC(C)(C)C
InChIInChI=1S/C27H36N4O5/c1-8-21(17-11-12-19-22(14-17)30(7)24(34)27(5,6)23(33)29-19)31(25(35)36-26(2,3)4)15-18-10-9-13-28-20(18)16-32/h9-14,21,32H,8,15-16H2,1-7H3,(H,29,33)
InChIKeyBJLLEZDQWNCRRJ-UHFFFAOYSA-N
MW496.61 g/mol
LogP4.40
Rot. Bonds6

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

tert-butyl N-[[2-(hydroxymethyl)-3-pyridinyl]methyl]-N-[1-(3,3,5-trimethyl-2,4-dioxo-1H-1,5-benzodiazepin-7-yl)propyl]carbamate (PubChem CID 67985365) has the molecular formula C27H36N4O5 and a molecular weight of 496.61 g/mol. Its IUPAC name is tert-butyl N-[[2-(hydroxymethyl)-3-pyridinyl]methyl]-N-[1-(3,3,5-trimethyl-2,4-dioxo-1H-1,5-benzodiazepin-7-yl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-(hydroxymethyl)-3-pyridinyl]methyl]-N-[1-(3,3,5-trimethyl-2,4-dioxo-1H-1,5-benzodiazepin-7-yl)propyl]carbamate
PubChem CID67985365
Molecular FormulaC27H36N4O5
Molecular Weight496.61 g/mol
Exact Mass496.27
IUPAC Nametert-butyl N-[[2-(hydroxymethyl)-3-pyridinyl]methyl]-N-[1-(3,3,5-trimethyl-2,4-dioxo-1H-1,5-benzodiazepin-7-yl)propyl]carbamate
SMILESCCC(c1ccc2c(c1)N(C)C(=O)C(C)(C)C(=O)N2)N(Cc1cccnc1CO)C(=O)OC(C)(C)C
InChIInChI=1S/C27H36N4O5/c1-8-21(17-11-12-19-22(14-17)30(7)24(34)27(5,6)23(33)29-19)31(25(35)36-26(2,3)4)15-18-10-9-13-28-20(18)16-32/h9-14,21,32H,8,15-16H2,1-7H3,(H,29,33)
InChIKeyBJLLEZDQWNCRRJ-UHFFFAOYSA-N
XLogP4.40
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 54.40
H-Bond Donors ≤ 52
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-[[2-(hydroxymethyl)-3-pyridinyl]methyl]-N-[1-(3,3,5-trimethyl-2,4-dioxo-1H-1,5-benzodiazepin-7-yl)propyl]carbamate?
The IUPAC name of tert-butyl N-[[2-(hydroxymethyl)-3-pyridinyl]methyl]-N-[1-(3,3,5-trimethyl-2,4-dioxo-1H-1,5-benzodiazepin-7-yl)propyl]carbamate (CID 67985365) is tert-butyl N-[[2-(hydroxymethyl)-3-pyridinyl]methyl]-N-[1-(3,3,5-trimethyl-2,4-dioxo-1H-1,5-benzodiazepin-7-yl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-(hydroxymethyl)-3-pyridinyl]methyl]-N-[1-(3,3,5-trimethyl-2,4-dioxo-1H-1,5-benzodiazepin-7-yl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-(hydroxymethyl)-3-pyridinyl]methyl]-N-[1-(3,3,5-trimethyl-2,4-dioxo-1H-1,5-benzodiazepin-7-yl)propyl]carbamate is CCC(c1ccc2c(c1)N(C)C(=O)C(C)(C)C(=O)N2)N(Cc1cccnc1CO)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[2-(hydroxymethyl)-3-pyridinyl]methyl]-N-[1-(3,3,5-trimethyl-2,4-dioxo-1H-1,5-benzodiazepin-7-yl)propyl]carbamate?
The InChIKey is BJLLEZDQWNCRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O5/c1-8-21(17-11-12-19-22(14-17)30(7)24(34)27(5,6)23(33)29-19)31(25(35)36-26(2,3)4)15-18-10-9-13-28-20(18)16-32/h9-14,21,32H,8,15-16H2,1-7H3,(H,29,33).
What are the key properties of tert-butyl N-[[2-(hydroxymethyl)-3-pyridinyl]methyl]-N-[1-(3,3,5-trimethyl-2,4-dioxo-1H-1,5-benzodiazepin-7-yl)propyl]carbamate?
tert-butyl N-[[2-(hydroxymethyl)-3-pyridinyl]methyl]-N-[1-(3,3,5-trimethyl-2,4-dioxo-1H-1,5-benzodiazepin-7-yl)propyl]carbamate has a molecular weight of 496.61 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-(hydroxymethyl)-3-pyridinyl]methyl]-N-[1-(3,3,5-trimethyl-2,4-dioxo-1H-1,5-benzodiazepin-7-yl)propyl]carbamate is sourced from PubChem (CID 67985365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).