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

C28H38N4O5 — CID 67985033

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

tert-butyl N-[[2-(methoxymethyl)-3-pyridinyl]methyl]-N-[1-(3,3,5-trimethyl-2,4-dioxo-1H-1,5-benzodiazepin-7-yl)propyl]carbamate (PubChem CID 67985033) has the molecular formula C28H38N4O5 and a molecular weight of 510.64 g/mol. Its IUPAC name is tert-butyl N-[[2-(methoxymethyl)-3-pyridinyl]methyl]-N-[1-(3,3,5-trimethyl-2,4-dioxo-1H-1,5-benzodiazepin-7-yl)propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[2-(methoxymethyl)-3-pyridinyl]methyl]-N-[1-(3,3,5-trimethyl-2,4-dioxo-1H-1,5-benzodiazepin-7-yl)propyl]carbamate
• PubChem CID: 67985033
• Molecular Formula: C28H38N4O5
• Molecular Weight: 510.64 g/mol
• Exact Mass: 510.28
• IUPAC Name: tert-butyl N-[[2-(methoxymethyl)-3-pyridinyl]methyl]-N-[1-(3,3,5-trimethyl-2,4-dioxo-1H-1,5-benzodiazepin-7-yl)propyl]carbamate
• SMILES: CCC(c1ccc2c(c1)N(C)C(=O)C(C)(C)C(=O)N2)N(Cc1cccnc1COC)C(=O)OC(C)(C)C
• InChI: InChI=1S/C28H38N4O5/c1-9-22(18-12-13-20-23(15-18)31(7)25(34)28(5,6)24(33)30-20)32(26(35)37-27(2,3)4)16-19-11-10-14-29-21(19)17-36-8/h10-15,22H,9,16-17H2,1-8H3,(H,30,33)
• InChIKey: LHPAXEHKFBQDBO-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 101.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.64
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-(methoxymethyl)-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-(methoxymethyl)-3-pyridinyl]methyl]-N-[1-(3,3,5-trimethyl-2,4-dioxo-1H-1,5-benzodiazepin-7-yl)propyl]carbamate (CID 67985033) is tert-butyl N-[[2-(methoxymethyl)-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-(methoxymethyl)-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-(methoxymethyl)-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(Cc1cccnc1COC)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[[2-(methoxymethyl)-3-pyridinyl]methyl]-N-[1-(3,3,5-trimethyl-2,4-dioxo-1H-1,5-benzodiazepin-7-yl)propyl]carbamate?

The InChIKey is LHPAXEHKFBQDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O5/c1-9-22(18-12-13-20-23(15-18)31(7)25(34)28(5,6)24(33)30-20)32(26(35)37-27(2,3)4)16-19-11-10-14-29-21(19)17-36-8/h10-15,22H,9,16-17H2,1-8H3,(H,30,33).

What are the key properties of tert-butyl N-[[2-(methoxymethyl)-3-pyridinyl]methyl]-N-[1-(3,3,5-trimethyl-2,4-dioxo-1H-1,5-benzodiazepin-7-yl)propyl]carbamate?

tert-butyl N-[[2-(methoxymethyl)-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 510.64 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[2-(methoxymethyl)-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 67985033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).