2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]-4-methyl-N-[2-oxo-2-(1-oxo-2,8-diazaspiro[4.5]decan-8-yl)ethyl]pentanamide

C27H40N6O5 — CID 137433204

IUPAC2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]-4-methyl-N-[2-oxo-2-(1-oxo-2,8-diazaspiro[4.5]decan-8-yl)ethyl]pentanamide
SMILESCC(C)CC(NC(=O)CNC(=O)C(N)Cc1ccccc1)C(=O)NCC(=O)N1CCC2(CCNC2=O)CC1
InChIInChI=1S/C27H40N6O5/c1-18(2)14-21(32-22(34)16-30-24(36)20(28)15-19-6-4-3-5-7-19)25(37)31-17-23(35)33-12-9-27(10-13-33)8-11-29-26(27)38/h3-7,18,20-21H,8-17,28H2,1-2H3,(H,29,38)(H,30,36)(H,31,37)(H,32,34)
InChIKeyHCTGWITWACHUGD-UHFFFAOYSA-N
MW528.65 g/mol
LogP-0.55
Rot. Bonds11

About 2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]-4-methyl-N-[2-oxo-2-(1-oxo-2,8-diazaspiro[4.5]decan-8-yl)ethyl]pentanamide

2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]-4-methyl-N-[2-oxo-2-(1-oxo-2,8-diazaspiro[4.5]decan-8-yl)ethyl]pentanamide (PubChem CID 137433204) has the molecular formula C27H40N6O5 and a molecular weight of 528.65 g/mol. Its IUPAC name is 2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]-4-methyl-N-[2-oxo-2-(1-oxo-2,8-diazaspiro[4.5]decan-8-yl)ethyl]pentanamide.

Molecular Properties

Compound Name2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]-4-methyl-N-[2-oxo-2-(1-oxo-2,8-diazaspiro[4.5]decan-8-yl)ethyl]pentanamide
PubChem CID137433204
Molecular FormulaC27H40N6O5
Molecular Weight528.65 g/mol
Exact Mass528.31
IUPAC Name2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]-4-methyl-N-[2-oxo-2-(1-oxo-2,8-diazaspiro[4.5]decan-8-yl)ethyl]pentanamide
SMILESCC(C)CC(NC(=O)CNC(=O)C(N)Cc1ccccc1)C(=O)NCC(=O)N1CCC2(CCNC2=O)CC1
InChIInChI=1S/C27H40N6O5/c1-18(2)14-21(32-22(34)16-30-24(36)20(28)15-19-6-4-3-5-7-19)25(37)31-17-23(35)33-12-9-27(10-13-33)8-11-29-26(27)38/h3-7,18,20-21H,8-17,28H2,1-2H3,(H,29,38)(H,30,36)(H,31,37)(H,32,34)
InChIKeyHCTGWITWACHUGD-UHFFFAOYSA-N
XLogP-0.55
TPSA162.73 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.65
LogP ≤ 5-0.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]-4-methyl-N-[2-oxo-2-(1-oxo-2,8-diazaspiro[4.5]decan-8-yl)ethyl]pentanamide with MolForge

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Related Compounds

N-[2-(7-acetyl-2,7-diazaspiro[3.5]nonan-2-yl)-2-oxoethyl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]-4-methylpentanamide
CID 137433158
2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]-4-methyl-N-[2-oxo-2-(2-piperazin-1-yl-7-azaspiro[3.5]nonan-7-yl)ethyl]pentanamide
CID 146625876
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 19954130
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 22705435
2-[[2-[[2-[[2-[[2-amino-3-(4-fluorophenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 75587705
(2S)-2-amino-N-[2-[[(2S)-1-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3-phenylpropanamide
CID 102315829
(2S)-2-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]acetyl]amino]-4-methylpentanamide
CID 101132689
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 22705485
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 18496776
(3S)-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
CID 10124342
tert-butyl N-[1-[[2-[[4-methyl-1-[[2-[2-(3-methylsulfanylazetidine-1-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 137433125
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetic acid
CID 18299744

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]-4-methyl-N-[2-oxo-2-(1-oxo-2,8-diazaspiro[4.5]decan-8-yl)ethyl]pentanamide?
The IUPAC name of 2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]-4-methyl-N-[2-oxo-2-(1-oxo-2,8-diazaspiro[4.5]decan-8-yl)ethyl]pentanamide (CID 137433204) is 2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]-4-methyl-N-[2-oxo-2-(1-oxo-2,8-diazaspiro[4.5]decan-8-yl)ethyl]pentanamide.
What is the SMILES notation for 2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]-4-methyl-N-[2-oxo-2-(1-oxo-2,8-diazaspiro[4.5]decan-8-yl)ethyl]pentanamide?
The canonical SMILES for 2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]-4-methyl-N-[2-oxo-2-(1-oxo-2,8-diazaspiro[4.5]decan-8-yl)ethyl]pentanamide is CC(C)CC(NC(=O)CNC(=O)C(N)Cc1ccccc1)C(=O)NCC(=O)N1CCC2(CCNC2=O)CC1.
What is the InChIKey of 2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]-4-methyl-N-[2-oxo-2-(1-oxo-2,8-diazaspiro[4.5]decan-8-yl)ethyl]pentanamide?
The InChIKey is HCTGWITWACHUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N6O5/c1-18(2)14-21(32-22(34)16-30-24(36)20(28)15-19-6-4-3-5-7-19)25(37)31-17-23(35)33-12-9-27(10-13-33)8-11-29-26(27)38/h3-7,18,20-21H,8-17,28H2,1-2H3,(H,29,38)(H,30,36)(H,31,37)(H,32,34).
What are the key properties of 2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]-4-methyl-N-[2-oxo-2-(1-oxo-2,8-diazaspiro[4.5]decan-8-yl)ethyl]pentanamide?
2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]-4-methyl-N-[2-oxo-2-(1-oxo-2,8-diazaspiro[4.5]decan-8-yl)ethyl]pentanamide has a molecular weight of 528.65 g/mol, XLogP of -0.55, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]-4-methyl-N-[2-oxo-2-(1-oxo-2,8-diazaspiro[4.5]decan-8-yl)ethyl]pentanamide is sourced from PubChem (CID 137433204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).