tert-butyl N-[1-[[(2R)-1-[[3-(4-tert-butylphenyl)-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl]methyl-ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate

C40H58N4O7S — CID 58719349

About tert-butyl N-[1-[[(2R)-1-[[3-(4-tert-butylphenyl)-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl]methyl-ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[(2R)-1-[[3-(4-tert-butylphenyl)-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl]methyl-ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate (PubChem CID 58719349) has the molecular formula C40H58N4O7S and a molecular weight of 738.99 g/mol. Its IUPAC name is tert-butyl N-[1-[[(2R)-1-[[3-(4-tert-butylphenyl)-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl]methyl-ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[(2R)-1-[[3-(4-tert-butylphenyl)-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl]methyl-ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
• PubChem CID: 58719349
• Molecular Formula: C40H58N4O7S
• Molecular Weight: 738.99 g/mol
• Exact Mass: 738.40
• IUPAC Name: tert-butyl N-[1-[[(2R)-1-[[3-(4-tert-butylphenyl)-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl]methyl-ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
• SMILES: CCN(CC1=C(c2ccc(C(C)(C)C)cc2)S(=O)(=O)NC12CCCCC2)C(=O)[C@@H](COCc1ccccc1)NC(=O)C(C)(C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C40H58N4O7S/c1-10-44(25-31-33(29-19-21-30(22-20-29)37(2,3)4)52(48,49)43-40(31)23-15-12-16-24-40)34(45)32(27-50-26-28-17-13-11-14-18-28)41-35(46)39(8,9)42-36(47)51-38(5,6)7/h11,13-14,17-22,32,43H,10,12,15-16,23-27H2,1-9H3,(H,41,46)(H,42,47)/t32-/m1/s1
• InChIKey: FFSKDTRUZZIMIO-JGCGQSQUSA-N
• XLogP: 6.18
• TPSA: 143.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.99
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[(2R)-1-[[3-(4-tert-butylphenyl)-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl]methyl-ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[(2R)-1-[[3-(4-tert-butylphenyl)-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl]methyl-ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate (CID 58719349) is tert-butyl N-[1-[[(2R)-1-[[3-(4-tert-butylphenyl)-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl]methyl-ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[(2R)-1-[[3-(4-tert-butylphenyl)-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl]methyl-ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[(2R)-1-[[3-(4-tert-butylphenyl)-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl]methyl-ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate is CCN(CC1=C(c2ccc(C(C)(C)C)cc2)S(=O)(=O)NC12CCCCC2)C(=O)[C@@H](COCc1ccccc1)NC(=O)C(C)(C)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[1-[[(2R)-1-[[3-(4-tert-butylphenyl)-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl]methyl-ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?

The InChIKey is FFSKDTRUZZIMIO-JGCGQSQUSA-N. The full InChI is InChI=1S/C40H58N4O7S/c1-10-44(25-31-33(29-19-21-30(22-20-29)37(2,3)4)52(48,49)43-40(31)23-15-12-16-24-40)34(45)32(27-50-26-28-17-13-11-14-18-28)41-35(46)39(8,9)42-36(47)51-38(5,6)7/h11,13-14,17-22,32,43H,10,12,15-16,23-27H2,1-9H3,(H,41,46)(H,42,47)/t32-/m1/s1.

What are the key properties of tert-butyl N-[1-[[(2R)-1-[[3-(4-tert-butylphenyl)-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl]methyl-ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[[(2R)-1-[[3-(4-tert-butylphenyl)-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl]methyl-ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate has a molecular weight of 738.99 g/mol, XLogP of 6.18, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[(2R)-1-[[3-(4-tert-butylphenyl)-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl]methyl-ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 58719349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).