4-methyl-N-(8-methylsulfonyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)-N-[(2S)-1-oxo-5-phenyl-1-(phenylmethoxyamino)pentan-2-yl]pentanamide

C32H43N5O7S — CID 20681471

IUPAC4-methyl-N-(8-methylsulfonyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)-N-[(2S)-1-oxo-5-phenyl-1-(phenylmethoxyamino)pentan-2-yl]pentanamide
SMILESCC(C)CCC(=O)N([C@@H](CCCc1ccccc1)C(=O)NOCc1ccccc1)N1C(=O)NC2(CCN(S(C)(=O)=O)CC2)C1=O
InChIInChI=1S/C32H43N5O7S/c1-24(2)17-18-28(38)36(37-30(40)32(33-31(37)41)19-21-35(22-20-32)45(3,42)43)27(16-10-15-25-11-6-4-7-12-25)29(39)34-44-23-26-13-8-5-9-14-26/h4-9,11-14,24,27H,10,15-23H2,1-3H3,(H,33,41)(H,34,39)/t27-/m0/s1
InChIKeyZTUVUNOILICYAT-MHZLTWQESA-N
MW641.79 g/mol
LogP3.15
Rot. Bonds14

About 4-methyl-N-(8-methylsulfonyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)-N-[(2S)-1-oxo-5-phenyl-1-(phenylmethoxyamino)pentan-2-yl]pentanamide

4-methyl-N-(8-methylsulfonyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)-N-[(2S)-1-oxo-5-phenyl-1-(phenylmethoxyamino)pentan-2-yl]pentanamide (PubChem CID 20681471) has the molecular formula C32H43N5O7S and a molecular weight of 641.79 g/mol. Its IUPAC name is 4-methyl-N-(8-methylsulfonyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)-N-[(2S)-1-oxo-5-phenyl-1-(phenylmethoxyamino)pentan-2-yl]pentanamide.

Molecular Properties

Compound Name4-methyl-N-(8-methylsulfonyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)-N-[(2S)-1-oxo-5-phenyl-1-(phenylmethoxyamino)pentan-2-yl]pentanamide
PubChem CID20681471
Molecular FormulaC32H43N5O7S
Molecular Weight641.79 g/mol
Exact Mass641.29
IUPAC Name4-methyl-N-(8-methylsulfonyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)-N-[(2S)-1-oxo-5-phenyl-1-(phenylmethoxyamino)pentan-2-yl]pentanamide
SMILESCC(C)CCC(=O)N([C@@H](CCCc1ccccc1)C(=O)NOCc1ccccc1)N1C(=O)NC2(CCN(S(C)(=O)=O)CC2)C1=O
InChIInChI=1S/C32H43N5O7S/c1-24(2)17-18-28(38)36(37-30(40)32(33-31(37)41)19-21-35(22-20-32)45(3,42)43)27(16-10-15-25-11-6-4-7-12-25)29(39)34-44-23-26-13-8-5-9-14-26/h4-9,11-14,24,27H,10,15-23H2,1-3H3,(H,33,41)(H,34,39)/t27-/m0/s1
InChIKeyZTUVUNOILICYAT-MHZLTWQESA-N
XLogP3.15
TPSA145.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.79
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(8-methylsulfonyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)-N-[(2S)-1-oxo-5-phenyl-1-(phenylmethoxyamino)pentan-2-yl]pentanamide?
The IUPAC name of 4-methyl-N-(8-methylsulfonyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)-N-[(2S)-1-oxo-5-phenyl-1-(phenylmethoxyamino)pentan-2-yl]pentanamide (CID 20681471) is 4-methyl-N-(8-methylsulfonyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)-N-[(2S)-1-oxo-5-phenyl-1-(phenylmethoxyamino)pentan-2-yl]pentanamide.
What is the SMILES notation for 4-methyl-N-(8-methylsulfonyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)-N-[(2S)-1-oxo-5-phenyl-1-(phenylmethoxyamino)pentan-2-yl]pentanamide?
The canonical SMILES for 4-methyl-N-(8-methylsulfonyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)-N-[(2S)-1-oxo-5-phenyl-1-(phenylmethoxyamino)pentan-2-yl]pentanamide is CC(C)CCC(=O)N([C@@H](CCCc1ccccc1)C(=O)NOCc1ccccc1)N1C(=O)NC2(CCN(S(C)(=O)=O)CC2)C1=O.
What is the InChIKey of 4-methyl-N-(8-methylsulfonyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)-N-[(2S)-1-oxo-5-phenyl-1-(phenylmethoxyamino)pentan-2-yl]pentanamide?
The InChIKey is ZTUVUNOILICYAT-MHZLTWQESA-N. The full InChI is InChI=1S/C32H43N5O7S/c1-24(2)17-18-28(38)36(37-30(40)32(33-31(37)41)19-21-35(22-20-32)45(3,42)43)27(16-10-15-25-11-6-4-7-12-25)29(39)34-44-23-26-13-8-5-9-14-26/h4-9,11-14,24,27H,10,15-23H2,1-3H3,(H,33,41)(H,34,39)/t27-/m0/s1.
What are the key properties of 4-methyl-N-(8-methylsulfonyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)-N-[(2S)-1-oxo-5-phenyl-1-(phenylmethoxyamino)pentan-2-yl]pentanamide?
4-methyl-N-(8-methylsulfonyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)-N-[(2S)-1-oxo-5-phenyl-1-(phenylmethoxyamino)pentan-2-yl]pentanamide has a molecular weight of 641.79 g/mol, XLogP of 3.15, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(8-methylsulfonyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)-N-[(2S)-1-oxo-5-phenyl-1-(phenylmethoxyamino)pentan-2-yl]pentanamide is sourced from PubChem (CID 20681471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).