tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-hexylamino]-3-methyl-1-oxopentan-2-yl]carbamate

C37H47N3O4 — CID 18025456

About tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-hexylamino]-3-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-hexylamino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18025456) has the molecular formula C37H47N3O4 and a molecular weight of 597.80 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-hexylamino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-hexylamino]-3-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 18025456
• Molecular Formula: C37H47N3O4
• Molecular Weight: 597.80 g/mol
• Exact Mass: 597.36
• IUPAC Name: tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-hexylamino]-3-methyl-1-oxopentan-2-yl]carbamate
• SMILES: C#Cc1ccc(C(C(=O)Nc2ccc3ccccc3c2)N(CCCCCC)C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)cc1
• InChI: InChI=1S/C37H47N3O4/c1-8-11-12-15-24-40(35(42)32(26(4)9-2)39-36(43)44-37(5,6)7)33(29-20-18-27(10-3)19-21-29)34(41)38-31-23-22-28-16-13-14-17-30(28)25-31/h3,13-14,16-23,25-26,32-33H,8-9,11-12,15,24H2,1-2,4-7H3,(H,38,41)(H,39,43)
• InChIKey: BMUURRGTTIXELQ-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.80
LogP ≤ 5	7.85
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-(4-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-hexylamino]-3-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-hexylamino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 18025456) is tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-hexylamino]-3-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-hexylamino]-3-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-hexylamino]-3-methyl-1-oxopentan-2-yl]carbamate is C#Cc1ccc(C(C(=O)Nc2ccc3ccccc3c2)N(CCCCCC)C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)cc1.

What is the InChIKey of tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-hexylamino]-3-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is BMUURRGTTIXELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N3O4/c1-8-11-12-15-24-40(35(42)32(26(4)9-2)39-36(43)44-37(5,6)7)33(29-20-18-27(10-3)19-21-29)34(41)38-31-23-22-28-16-13-14-17-30(28)25-31/h3,13-14,16-23,25-26,32-33H,8-9,11-12,15,24H2,1-2,4-7H3,(H,38,41)(H,39,43).

What are the key properties of tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-hexylamino]-3-methyl-1-oxopentan-2-yl]carbamate?

tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-hexylamino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 597.80 g/mol, XLogP of 7.85, 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-(4-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-hexylamino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18025456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).