tert-butyl N-[(E)-2-methyl-6-[[1-[methyl-[1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-naphthalen-2-ylethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-oxohex-4-en-2-yl]carbamate

C41H47N5O5 — CID 22949408

About tert-butyl N-[(E)-2-methyl-6-[[1-[methyl-[1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-naphthalen-2-ylethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-oxohex-4-en-2-yl]carbamate

tert-butyl N-[(E)-2-methyl-6-[[1-[methyl-[1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-naphthalen-2-ylethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-oxohex-4-en-2-yl]carbamate (PubChem CID 22949408) has the molecular formula C41H47N5O5 and a molecular weight of 689.86 g/mol. Its IUPAC name is tert-butyl N-[(E)-2-methyl-6-[[1-[methyl-[1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-naphthalen-2-ylethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-oxohex-4-en-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(E)-2-methyl-6-[[1-[methyl-[1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-naphthalen-2-ylethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-oxohex-4-en-2-yl]carbamate
• PubChem CID: 22949408
• Molecular Formula: C41H47N5O5
• Molecular Weight: 689.86 g/mol
• Exact Mass: 689.36
• IUPAC Name: tert-butyl N-[(E)-2-methyl-6-[[1-[methyl-[1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-naphthalen-2-ylethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-oxohex-4-en-2-yl]carbamate
• SMILES: Cc1noc(C(Cc2ccc3ccccc3c2)N(C)C(=O)C(Cc2ccc3ccccc3c2)NC(=O)/C=C/CC(C)(C)NC(=O)OC(C)(C)C)n1
• InChI: InChI=1S/C41H47N5O5/c1-27-42-37(51-45-27)35(26-29-19-21-31-14-9-11-16-33(31)24-29)46(7)38(48)34(25-28-18-20-30-13-8-10-15-32(30)23-28)43-36(47)17-12-22-41(5,6)44-39(49)50-40(2,3)4/h8-21,23-24,34-35H,22,25-26H2,1-7H3,(H,43,47)(H,44,49)/b17-12+
• InChIKey: ARVTUCLCYLDBAE-SFQUDFHCSA-N
• XLogP: 7.40
• TPSA: 126.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.86
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-2-methyl-6-[[1-[methyl-[1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-naphthalen-2-ylethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-oxohex-4-en-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(E)-2-methyl-6-[[1-[methyl-[1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-naphthalen-2-ylethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-oxohex-4-en-2-yl]carbamate (CID 22949408) is tert-butyl N-[(E)-2-methyl-6-[[1-[methyl-[1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-naphthalen-2-ylethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-oxohex-4-en-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(E)-2-methyl-6-[[1-[methyl-[1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-naphthalen-2-ylethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-oxohex-4-en-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(E)-2-methyl-6-[[1-[methyl-[1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-naphthalen-2-ylethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-oxohex-4-en-2-yl]carbamate is Cc1noc(C(Cc2ccc3ccccc3c2)N(C)C(=O)C(Cc2ccc3ccccc3c2)NC(=O)/C=C/CC(C)(C)NC(=O)OC(C)(C)C)n1.

What is the InChIKey of tert-butyl N-[(E)-2-methyl-6-[[1-[methyl-[1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-naphthalen-2-ylethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-oxohex-4-en-2-yl]carbamate?

The InChIKey is ARVTUCLCYLDBAE-SFQUDFHCSA-N. The full InChI is InChI=1S/C41H47N5O5/c1-27-42-37(51-45-27)35(26-29-19-21-31-14-9-11-16-33(31)24-29)46(7)38(48)34(25-28-18-20-30-13-8-10-15-32(30)23-28)43-36(47)17-12-22-41(5,6)44-39(49)50-40(2,3)4/h8-21,23-24,34-35H,22,25-26H2,1-7H3,(H,43,47)(H,44,49)/b17-12+.

What are the key properties of tert-butyl N-[(E)-2-methyl-6-[[1-[methyl-[1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-naphthalen-2-ylethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-oxohex-4-en-2-yl]carbamate?

tert-butyl N-[(E)-2-methyl-6-[[1-[methyl-[1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-naphthalen-2-ylethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-oxohex-4-en-2-yl]carbamate has a molecular weight of 689.86 g/mol, XLogP of 7.40, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(E)-2-methyl-6-[[1-[methyl-[1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-naphthalen-2-ylethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-oxohex-4-en-2-yl]carbamate is sourced from PubChem (CID 22949408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).