(4S)-4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxoheptanoic acid;propane

C25H41N3O7 — CID 153387276

IUPAC(4S)-4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxoheptanoic acid;propane
SMILESCCC.CCC(=O)[C@H](CCC(=O)O)NC(=O)C(NC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C
InChIInChI=1S/C22H33N3O7.C3H8/c1-4-16(26)15(9-12-20(30)31)23-22(32)21(14(2)3)24-17(27)8-6-5-7-13-25-18(28)10-11-19(25)29;1-3-2/h10-11,14-15,21H,4-9,12-13H2,1-3H3,(H,23,32)(H,24,27)(H,30,31);3H2,1-2H3/t15-,21?;/m0./s1
InChIKeyMZNOBPCDELBSRF-MXMOWUBCSA-N
MW495.62 g/mol
LogP2.36
Rot. Bonds15

About (4S)-4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxoheptanoic acid;propane

(4S)-4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxoheptanoic acid;propane (PubChem CID 153387276) has the molecular formula C25H41N3O7 and a molecular weight of 495.62 g/mol. Its IUPAC name is (4S)-4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxoheptanoic acid;propane.

Molecular Properties

Compound Name(4S)-4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxoheptanoic acid;propane
PubChem CID153387276
Molecular FormulaC25H41N3O7
Molecular Weight495.62 g/mol
Exact Mass495.29
IUPAC Name(4S)-4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxoheptanoic acid;propane
SMILESCCC.CCC(=O)[C@H](CCC(=O)O)NC(=O)C(NC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C
InChIInChI=1S/C22H33N3O7.C3H8/c1-4-16(26)15(9-12-20(30)31)23-22(32)21(14(2)3)24-17(27)8-6-5-7-13-25-18(28)10-11-19(25)29;1-3-2/h10-11,14-15,21H,4-9,12-13H2,1-3H3,(H,23,32)(H,24,27)(H,30,31);3H2,1-2H3/t15-,21?;/m0./s1
InChIKeyMZNOBPCDELBSRF-MXMOWUBCSA-N
XLogP2.36
TPSA149.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxohexanoic acid
CID 121313354
(4S)-4-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-oxo-1-(propylamino)butan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-8-(2,5-dioxopyrrol-1-yl)-6-oxooctanoic acid
CID 124094353
(4S)-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-6-methyl-5-oxoheptanoic acid
CID 129177894
(4S)-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]-5-oxohexanoic acid
CID 132202157
(4S)-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]-6-methyl-5-oxoheptanoic acid
CID 132202158
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid
CID 134608615
N-[(2S)-1-[[(4S)-1,1-dihydroxy-6-methyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 138535300
(4S)-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxo-6-sulfanylheptanoic acid
CID 139417334
(4S)-4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-6,6-dimethyl-5-oxoheptanoic acid
CID 142572245
(4S)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-5-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 155245358
(4S)-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-6,6-dimethyl-5-oxoheptanoic acid
CID 155302719
(4S)-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxo-5-sulfanylpentanoic acid
CID 155327482

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxoheptanoic acid;propane?
The IUPAC name of (4S)-4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxoheptanoic acid;propane (CID 153387276) is (4S)-4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxoheptanoic acid;propane.
What is the SMILES notation for (4S)-4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxoheptanoic acid;propane?
The canonical SMILES for (4S)-4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxoheptanoic acid;propane is CCC.CCC(=O)[C@H](CCC(=O)O)NC(=O)C(NC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C.
What is the InChIKey of (4S)-4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxoheptanoic acid;propane?
The InChIKey is MZNOBPCDELBSRF-MXMOWUBCSA-N. The full InChI is InChI=1S/C22H33N3O7.C3H8/c1-4-16(26)15(9-12-20(30)31)23-22(32)21(14(2)3)24-17(27)8-6-5-7-13-25-18(28)10-11-19(25)29;1-3-2/h10-11,14-15,21H,4-9,12-13H2,1-3H3,(H,23,32)(H,24,27)(H,30,31);3H2,1-2H3/t15-,21?;/m0./s1.
What are the key properties of (4S)-4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxoheptanoic acid;propane?
(4S)-4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxoheptanoic acid;propane has a molecular weight of 495.62 g/mol, XLogP of 2.36, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxoheptanoic acid;propane is sourced from PubChem (CID 153387276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).