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

C23H35N3O7 — CID 129177894

IUPAC(4S)-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-6-methyl-5-oxoheptanoic acid
SMILESCC(C)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C
InChIInChI=1S/C23H35N3O7/c1-14(2)21(23(33)24-16(9-12-20(30)31)22(32)15(3)4)25-17(27)8-6-5-7-13-26-18(28)10-11-19(26)29/h10-11,14-16,21H,5-9,12-13H2,1-4H3,(H,24,33)(H,25,27)(H,30,31)/t16-,21-/m0/s1
InChIKeyUEOYUEQSNSELHI-KKSFZXQISA-N
MW465.55 g/mol
LogP1.19
Rot. Bonds15

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

(4S)-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-6-methyl-5-oxoheptanoic acid (PubChem CID 129177894) has the molecular formula C23H35N3O7 and a molecular weight of 465.55 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-6-methyl-5-oxoheptanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-6-methyl-5-oxoheptanoic acid
PubChem CID129177894
Molecular FormulaC23H35N3O7
Molecular Weight465.55 g/mol
Exact Mass465.25
IUPAC Name(4S)-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-6-methyl-5-oxoheptanoic acid
SMILESCC(C)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C
InChIInChI=1S/C23H35N3O7/c1-14(2)21(23(33)24-16(9-12-20(30)31)22(32)15(3)4)25-17(27)8-6-5-7-13-26-18(28)10-11-19(26)29/h10-11,14-16,21H,5-9,12-13H2,1-4H3,(H,24,33)(H,25,27)(H,30,31)/t16-,21-/m0/s1
InChIKeyUEOYUEQSNSELHI-KKSFZXQISA-N
XLogP1.19
TPSA149.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 51.19
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

2-Ethyl-7-oxo-4-(2-oxopyrrolidin-1-yl)-7-(propan-2-ylamino)-6-(prop-2-enoylamino)heptanoic acid
CID 58731090
(4S)-4,8-diamino-2-[4-(2,5-dioxopyrrol-1-yl)butyl]-3-oxooctanoic acid
CID 66662829
(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]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
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
N-[(2S)-1-[[(4S)-1,1-dihydroxy-6,6-dimethyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 138576889
(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
(2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-2,6-dimethyl-4-oxoheptanoic acid
CID 147015527
(4S)-4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxoheptanoic acid;propane
CID 153387276

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-6-methyl-5-oxoheptanoic acid?
The IUPAC name of (4S)-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-6-methyl-5-oxoheptanoic acid (CID 129177894) is (4S)-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-6-methyl-5-oxoheptanoic acid.
What is the SMILES notation for (4S)-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-6-methyl-5-oxoheptanoic acid?
The canonical SMILES for (4S)-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-6-methyl-5-oxoheptanoic acid is CC(C)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C.
What is the InChIKey of (4S)-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-6-methyl-5-oxoheptanoic acid?
The InChIKey is UEOYUEQSNSELHI-KKSFZXQISA-N. The full InChI is InChI=1S/C23H35N3O7/c1-14(2)21(23(33)24-16(9-12-20(30)31)22(32)15(3)4)25-17(27)8-6-5-7-13-26-18(28)10-11-19(26)29/h10-11,14-16,21H,5-9,12-13H2,1-4H3,(H,24,33)(H,25,27)(H,30,31)/t16-,21-/m0/s1.
What are the key properties of (4S)-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-6-methyl-5-oxoheptanoic acid?
(4S)-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-6-methyl-5-oxoheptanoic acid has a molecular weight of 465.55 g/mol, XLogP of 1.19, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-6-methyl-5-oxoheptanoic acid is sourced from PubChem (CID 129177894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).