tert-butyl N-[(E)-6-[[(2R)-1-[[1-(2,2-dimethylhydrazinyl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamate

C38H51N5O5 — CID 142007543

About tert-butyl N-[(E)-6-[[(2R)-1-[[1-(2,2-dimethylhydrazinyl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamate

tert-butyl N-[(E)-6-[[(2R)-1-[[1-(2,2-dimethylhydrazinyl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamate (PubChem CID 142007543) has the molecular formula C38H51N5O5 and a molecular weight of 657.86 g/mol. Its IUPAC name is tert-butyl N-[(E)-6-[[(2R)-1-[[1-(2,2-dimethylhydrazinyl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(E)-6-[[(2R)-1-[[1-(2,2-dimethylhydrazinyl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamate
• PubChem CID: 142007543
• Molecular Formula: C38H51N5O5
• Molecular Weight: 657.86 g/mol
• Exact Mass: 657.39
• IUPAC Name: tert-butyl N-[(E)-6-[[(2R)-1-[[1-(2,2-dimethylhydrazinyl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamate
• SMILES: CN(C)NC(=O)C(Cc1ccccc1)N(C)C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)/C=C/CC(C)(C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C38H51N5O5/c1-37(2,3)48-36(47)39-38(4,5)23-15-20-33(44)42(8)32(26-28-21-22-29-18-13-14-19-30(29)24-28)35(46)43(9)31(34(45)40-41(6)7)25-27-16-11-10-12-17-27/h10-22,24,31-32H,23,25-26H2,1-9H3,(H,39,47)(H,40,45)/b20-15+/t31?,32-/m1/s1
• InChIKey: PXWNMZAUGXDRHG-YWHFXQRESA-N
• XLogP: 5.12
• TPSA: 111.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.86
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-6-[[(2R)-1-[[1-(2,2-dimethylhydrazinyl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(E)-6-[[(2R)-1-[[1-(2,2-dimethylhydrazinyl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamate (CID 142007543) is tert-butyl N-[(E)-6-[[(2R)-1-[[1-(2,2-dimethylhydrazinyl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(E)-6-[[(2R)-1-[[1-(2,2-dimethylhydrazinyl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(E)-6-[[(2R)-1-[[1-(2,2-dimethylhydrazinyl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamate is CN(C)NC(=O)C(Cc1ccccc1)N(C)C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)/C=C/CC(C)(C)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(E)-6-[[(2R)-1-[[1-(2,2-dimethylhydrazinyl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamate?

The InChIKey is PXWNMZAUGXDRHG-YWHFXQRESA-N. The full InChI is InChI=1S/C38H51N5O5/c1-37(2,3)48-36(47)39-38(4,5)23-15-20-33(44)42(8)32(26-28-21-22-29-18-13-14-19-30(29)24-28)35(46)43(9)31(34(45)40-41(6)7)25-27-16-11-10-12-17-27/h10-22,24,31-32H,23,25-26H2,1-9H3,(H,39,47)(H,40,45)/b20-15+/t31?,32-/m1/s1.

What are the key properties of tert-butyl N-[(E)-6-[[(2R)-1-[[1-(2,2-dimethylhydrazinyl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamate?

tert-butyl N-[(E)-6-[[(2R)-1-[[1-(2,2-dimethylhydrazinyl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamate has a molecular weight of 657.86 g/mol, XLogP of 5.12, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(E)-6-[[(2R)-1-[[1-(2,2-dimethylhydrazinyl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamate is sourced from PubChem (CID 142007543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).