tert-butyl N-[3-[[2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetyl]amino]propyl]carbamate

C34H47N5O5 — CID 53324639

IUPACtert-butyl N-[3-[[2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetyl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)C1=O
InChIInChI=1S/C34H47N5O5/c1-32(2,3)26-15-13-25(14-16-26)29(41)37-21-17-34(18-22-37)30(42)38(24-39(34)27-11-8-7-9-12-27)23-28(40)35-19-10-20-36-31(43)44-33(4,5)6/h7-9,11-16H,10,17-24H2,1-6H3,(H,35,40)(H,36,43)
InChIKeyLOZWVJISMLUCQZ-UHFFFAOYSA-N
MW605.78 g/mol
LogP4.30
Rot. Bonds8

About tert-butyl N-[3-[[2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetyl]amino]propyl]carbamate

tert-butyl N-[3-[[2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetyl]amino]propyl]carbamate (PubChem CID 53324639) has the molecular formula C34H47N5O5 and a molecular weight of 605.78 g/mol. Its IUPAC name is tert-butyl N-[3-[[2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetyl]amino]propyl]carbamate
PubChem CID53324639
Molecular FormulaC34H47N5O5
Molecular Weight605.78 g/mol
Exact Mass605.36
IUPAC Nametert-butyl N-[3-[[2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetyl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)C1=O
InChIInChI=1S/C34H47N5O5/c1-32(2,3)26-15-13-25(14-16-26)29(41)37-21-17-34(18-22-37)30(42)38(24-39(34)27-11-8-7-9-12-27)23-28(40)35-19-10-20-36-31(43)44-33(4,5)6/h7-9,11-16H,10,17-24H2,1-6H3,(H,35,40)(H,36,43)
InChIKeyLOZWVJISMLUCQZ-UHFFFAOYSA-N
XLogP4.30
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.78
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetyl]amino]propyl]carbamate (CID 53324639) is tert-butyl N-[3-[[2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetyl]amino]propyl]carbamate is CC(C)(C)OC(=O)NCCCNC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)C1=O.
What is the InChIKey of tert-butyl N-[3-[[2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetyl]amino]propyl]carbamate?
The InChIKey is LOZWVJISMLUCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47N5O5/c1-32(2,3)26-15-13-25(14-16-26)29(41)37-21-17-34(18-22-37)30(42)38(24-39(34)27-11-8-7-9-12-27)23-28(40)35-19-10-20-36-31(43)44-33(4,5)6/h7-9,11-16H,10,17-24H2,1-6H3,(H,35,40)(H,36,43).
What are the key properties of tert-butyl N-[3-[[2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetyl]amino]propyl]carbamate?
tert-butyl N-[3-[[2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetyl]amino]propyl]carbamate has a molecular weight of 605.78 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetyl]amino]propyl]carbamate is sourced from PubChem (CID 53324639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).