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

C22H33N3O7 — CID 153387277

IUPAC(4S)-4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxoheptanoic acid
SMILESCCC(=O)[C@H](CCC(=O)O)NC(=O)C(NC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C
InChIInChI=1S/C22H33N3O7/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/h10-11,14-15,21H,4-9,12-13H2,1-3H3,(H,23,32)(H,24,27)(H,30,31)/t15-,21?/m0/s1
InChIKeyAHXRKOPFYKFEKM-ZDGMYTEDSA-N
MW451.52 g/mol
LogP0.94
Rot. Bonds15

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

(4S)-4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxoheptanoic acid (PubChem CID 153387277) has the molecular formula C22H33N3O7 and a molecular weight of 451.52 g/mol. Its IUPAC name is (4S)-4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxoheptanoic acid.

Molecular Properties

Compound Name(4S)-4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxoheptanoic acid
PubChem CID153387277
Molecular FormulaC22H33N3O7
Molecular Weight451.52 g/mol
Exact Mass451.23
IUPAC Name(4S)-4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxoheptanoic acid
SMILESCCC(=O)[C@H](CCC(=O)O)NC(=O)C(NC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C
InChIInChI=1S/C22H33N3O7/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/h10-11,14-15,21H,4-9,12-13H2,1-3H3,(H,23,32)(H,24,27)(H,30,31)/t15-,21?/m0/s1
InChIKeyAHXRKOPFYKFEKM-ZDGMYTEDSA-N
XLogP0.94
TPSA149.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 50.94
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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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?
The IUPAC name of (4S)-4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxoheptanoic acid (CID 153387277) is (4S)-4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxoheptanoic acid.
What is the SMILES notation for (4S)-4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxoheptanoic acid?
The canonical SMILES for (4S)-4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxoheptanoic acid is 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?
The InChIKey is AHXRKOPFYKFEKM-ZDGMYTEDSA-N. The full InChI is InChI=1S/C22H33N3O7/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/h10-11,14-15,21H,4-9,12-13H2,1-3H3,(H,23,32)(H,24,27)(H,30,31)/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?
(4S)-4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxoheptanoic acid has a molecular weight of 451.52 g/mol, XLogP of 0.94, 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 is sourced from PubChem (CID 153387277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).