2-[[3-cyclohepta-1,4,6-trien-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-6-methylsulfanyl-5-oxohexanoic acid

C25H30N2O6S — CID 142977971

IUPAC2-[[3-cyclohepta-1,4,6-trien-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-6-methylsulfanyl-5-oxohexanoic acid
SMILESCSCC(=O)CCC(NC(=O)C(CC1=CCC=CC=C1)NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C25H30N2O6S/c1-34-17-20(28)13-14-21(24(30)31)26-23(29)22(15-18-9-5-2-3-6-10-18)27-25(32)33-16-19-11-7-4-8-12-19/h2-5,7-12,21-22H,6,13-17H2,1H3,(H,26,29)(H,27,32)(H,30,31)
InChIKeyJQEIYAPPQZHRDO-UHFFFAOYSA-N
MW486.59 g/mol
LogP3.40
Rot. Bonds13

About 2-[[3-cyclohepta-1,4,6-trien-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-6-methylsulfanyl-5-oxohexanoic acid

2-[[3-cyclohepta-1,4,6-trien-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-6-methylsulfanyl-5-oxohexanoic acid (PubChem CID 142977971) has the molecular formula C25H30N2O6S and a molecular weight of 486.59 g/mol. Its IUPAC name is 2-[[3-cyclohepta-1,4,6-trien-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-6-methylsulfanyl-5-oxohexanoic acid.

Molecular Properties

Compound Name2-[[3-cyclohepta-1,4,6-trien-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-6-methylsulfanyl-5-oxohexanoic acid
PubChem CID142977971
Molecular FormulaC25H30N2O6S
Molecular Weight486.59 g/mol
Exact Mass486.18
IUPAC Name2-[[3-cyclohepta-1,4,6-trien-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-6-methylsulfanyl-5-oxohexanoic acid
SMILESCSCC(=O)CCC(NC(=O)C(CC1=CCC=CC=C1)NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C25H30N2O6S/c1-34-17-20(28)13-14-21(24(30)31)26-23(29)22(15-18-9-5-2-3-6-10-18)27-25(32)33-16-19-11-7-4-8-12-19/h2-5,7-12,21-22H,6,13-17H2,1H3,(H,26,29)(H,27,32)(H,30,31)
InChIKeyJQEIYAPPQZHRDO-UHFFFAOYSA-N
XLogP3.40
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[3-cyclohepta-1,4,6-trien-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-6-methylsulfanyl-5-oxohexanoic acid with MolForge

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Related Compounds

(2S)-4-methylsulfanyl-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 26793384
6-bromo-2-[[3-methoxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-5-oxohexanoic acid
CID 142977974
(2S)-7-methoxy-5,7-dioxo-2-(phenylmethoxycarbonylamino)heptanoic acid
CID 67830750
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanedioic acid
CID 102001257
[(5S)-5-carboxy-5-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-oxopentyl]-dimethylsulfanium bromide
CID 44589526
(2S)-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 69153218
(2S)-6-bromo-5-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoic acid
CID 91136664
(2S)-4-methylsulfanyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid
CID 6992427
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 67885918
5-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 18222932
(2S)-4-methyl-2-[[(2R)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoic acid
CID 70837818
2-[[2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 19422912

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyclohepta-1,4,6-trien-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-6-methylsulfanyl-5-oxohexanoic acid?
The IUPAC name of 2-[[3-cyclohepta-1,4,6-trien-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-6-methylsulfanyl-5-oxohexanoic acid (CID 142977971) is 2-[[3-cyclohepta-1,4,6-trien-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-6-methylsulfanyl-5-oxohexanoic acid.
What is the SMILES notation for 2-[[3-cyclohepta-1,4,6-trien-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-6-methylsulfanyl-5-oxohexanoic acid?
The canonical SMILES for 2-[[3-cyclohepta-1,4,6-trien-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-6-methylsulfanyl-5-oxohexanoic acid is CSCC(=O)CCC(NC(=O)C(CC1=CCC=CC=C1)NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[3-cyclohepta-1,4,6-trien-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-6-methylsulfanyl-5-oxohexanoic acid?
The InChIKey is JQEIYAPPQZHRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O6S/c1-34-17-20(28)13-14-21(24(30)31)26-23(29)22(15-18-9-5-2-3-6-10-18)27-25(32)33-16-19-11-7-4-8-12-19/h2-5,7-12,21-22H,6,13-17H2,1H3,(H,26,29)(H,27,32)(H,30,31).
What are the key properties of 2-[[3-cyclohepta-1,4,6-trien-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-6-methylsulfanyl-5-oxohexanoic acid?
2-[[3-cyclohepta-1,4,6-trien-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-6-methylsulfanyl-5-oxohexanoic acid has a molecular weight of 486.59 g/mol, XLogP of 3.40, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyclohepta-1,4,6-trien-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-6-methylsulfanyl-5-oxohexanoic acid is sourced from PubChem (CID 142977971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).