(2S)-N-[(2R)-4-amino-4-oxobutan-2-yl]-4-methyl-2-[1-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]pentanamide

C33H44N6O5 — CID 54174137

IUPAC(2S)-N-[(2R)-4-amino-4-oxobutan-2-yl]-4-methyl-2-[1-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]pentanamide
SMILESCc1ccccc1NC(=O)Nc1ccc(CN2C(=O)N([C@@H](CC(C)C)C(=O)N[C@H](C)CC(N)=O)C(=O)C23CCCCC3)cc1
InChIInChI=1S/C33H44N6O5/c1-21(2)18-27(29(41)35-23(4)19-28(34)40)39-30(42)33(16-8-5-9-17-33)38(32(39)44)20-24-12-14-25(15-13-24)36-31(43)37-26-11-7-6-10-22(26)3/h6-7,10-15,21,23,27H,5,8-9,16-20H2,1-4H3,(H2,34,40)(H,35,41)(H2,36,37,43)/t23-,27+/m1/s1
InChIKeyOXBHPQYIZMLABX-KCWPFWIISA-N
MW604.75 g/mol
LogP4.90
Rot. Bonds11

About (2S)-N-[(2R)-4-amino-4-oxobutan-2-yl]-4-methyl-2-[1-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]pentanamide

(2S)-N-[(2R)-4-amino-4-oxobutan-2-yl]-4-methyl-2-[1-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]pentanamide (PubChem CID 54174137) has the molecular formula C33H44N6O5 and a molecular weight of 604.75 g/mol. Its IUPAC name is (2S)-N-[(2R)-4-amino-4-oxobutan-2-yl]-4-methyl-2-[1-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]pentanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-4-amino-4-oxobutan-2-yl]-4-methyl-2-[1-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]pentanamide
PubChem CID54174137
Molecular FormulaC33H44N6O5
Molecular Weight604.75 g/mol
Exact Mass604.34
IUPAC Name(2S)-N-[(2R)-4-amino-4-oxobutan-2-yl]-4-methyl-2-[1-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]pentanamide
SMILESCc1ccccc1NC(=O)Nc1ccc(CN2C(=O)N([C@@H](CC(C)C)C(=O)N[C@H](C)CC(N)=O)C(=O)C23CCCCC3)cc1
InChIInChI=1S/C33H44N6O5/c1-21(2)18-27(29(41)35-23(4)19-28(34)40)39-30(42)33(16-8-5-9-17-33)38(32(39)44)20-24-12-14-25(15-13-24)36-31(43)37-26-11-7-6-10-22(26)3/h6-7,10-15,21,23,27H,5,8-9,16-20H2,1-4H3,(H2,34,40)(H,35,41)(H2,36,37,43)/t23-,27+/m1/s1
InChIKeyOXBHPQYIZMLABX-KCWPFWIISA-N
XLogP4.90
TPSA153.94 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.75
LogP ≤ 54.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-N-[(2R)-4-amino-4-oxobutan-2-yl]-4-methyl-2-[1-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-4-amino-4-oxobutan-2-yl]-4-methyl-2-[1-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]pentanamide?
The IUPAC name of (2S)-N-[(2R)-4-amino-4-oxobutan-2-yl]-4-methyl-2-[1-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]pentanamide (CID 54174137) is (2S)-N-[(2R)-4-amino-4-oxobutan-2-yl]-4-methyl-2-[1-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]pentanamide.
What is the SMILES notation for (2S)-N-[(2R)-4-amino-4-oxobutan-2-yl]-4-methyl-2-[1-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]pentanamide?
The canonical SMILES for (2S)-N-[(2R)-4-amino-4-oxobutan-2-yl]-4-methyl-2-[1-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]pentanamide is Cc1ccccc1NC(=O)Nc1ccc(CN2C(=O)N([C@@H](CC(C)C)C(=O)N[C@H](C)CC(N)=O)C(=O)C23CCCCC3)cc1.
What is the InChIKey of (2S)-N-[(2R)-4-amino-4-oxobutan-2-yl]-4-methyl-2-[1-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]pentanamide?
The InChIKey is OXBHPQYIZMLABX-KCWPFWIISA-N. The full InChI is InChI=1S/C33H44N6O5/c1-21(2)18-27(29(41)35-23(4)19-28(34)40)39-30(42)33(16-8-5-9-17-33)38(32(39)44)20-24-12-14-25(15-13-24)36-31(43)37-26-11-7-6-10-22(26)3/h6-7,10-15,21,23,27H,5,8-9,16-20H2,1-4H3,(H2,34,40)(H,35,41)(H2,36,37,43)/t23-,27+/m1/s1.
What are the key properties of (2S)-N-[(2R)-4-amino-4-oxobutan-2-yl]-4-methyl-2-[1-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]pentanamide?
(2S)-N-[(2R)-4-amino-4-oxobutan-2-yl]-4-methyl-2-[1-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]pentanamide has a molecular weight of 604.75 g/mol, XLogP of 4.90, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-4-amino-4-oxobutan-2-yl]-4-methyl-2-[1-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]pentanamide is sourced from PubChem (CID 54174137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).