tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-hexylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

C40H45N3O4 — CID 18217163

About tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-hexylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-hexylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 18217163) has the molecular formula C40H45N3O4 and a molecular weight of 631.82 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-hexylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-hexylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 18217163
• Molecular Formula: C40H45N3O4
• Molecular Weight: 631.82 g/mol
• Exact Mass: 631.34
• IUPAC Name: tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-hexylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: C#Cc1ccccc1C(C(=O)Nc1ccc2ccccc2c1)N(CCCCCC)C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C40H45N3O4/c1-6-8-9-17-26-43(38(45)35(27-29-18-11-10-12-19-29)42-39(46)47-40(3,4)5)36(34-23-16-15-20-30(34)7-2)37(44)41-33-25-24-31-21-13-14-22-32(31)28-33/h2,10-16,18-25,28,35-36H,6,8-9,17,26-27H2,1,3-5H3,(H,41,44)(H,42,46)
• InChIKey: RDKYUJQWXJPDNM-UHFFFAOYSA-N
• XLogP: 8.05
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.82
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-hexylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-hexylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 18217163) is tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-hexylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-hexylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-hexylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is C#Cc1ccccc1C(C(=O)Nc1ccc2ccccc2c1)N(CCCCCC)C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-hexylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is RDKYUJQWXJPDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45N3O4/c1-6-8-9-17-26-43(38(45)35(27-29-18-11-10-12-19-29)42-39(46)47-40(3,4)5)36(34-23-16-15-20-30(34)7-2)37(44)41-33-25-24-31-21-13-14-22-32(31)28-33/h2,10-16,18-25,28,35-36H,6,8-9,17,26-27H2,1,3-5H3,(H,41,44)(H,42,46).

What are the key properties of tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-hexylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-hexylamino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 631.82 g/mol, XLogP of 8.05, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-hexylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 18217163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).