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

C24H37N3O7 — CID 155302719

IUPAC(4S)-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-6,6-dimethyl-5-oxoheptanoic acid
SMILESCC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCC(=O)O)C(=O)C(C)(C)C
InChIInChI=1S/C24H37N3O7/c1-15(2)21(23(34)25-16(10-13-20(31)32)22(33)24(3,4)5)26-17(28)9-7-6-8-14-27-18(29)11-12-19(27)30/h11-12,15-16,21H,6-10,13-14H2,1-5H3,(H,25,34)(H,26,28)(H,31,32)/t16-,21-/m0/s1
InChIKeyWWWWUQBXJUNKKW-KKSFZXQISA-N
MW479.57 g/mol
LogP1.58
Rot. Bonds14

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

(4S)-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-6,6-dimethyl-5-oxoheptanoic acid (PubChem CID 155302719) has the molecular formula C24H37N3O7 and a molecular weight of 479.57 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-6,6-dimethyl-5-oxoheptanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-6,6-dimethyl-5-oxoheptanoic acid
PubChem CID155302719
Molecular FormulaC24H37N3O7
Molecular Weight479.57 g/mol
Exact Mass479.26
IUPAC Name(4S)-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-6,6-dimethyl-5-oxoheptanoic acid
SMILESCC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCC(=O)O)C(=O)C(C)(C)C
InChIInChI=1S/C24H37N3O7/c1-15(2)21(23(34)25-16(10-13-20(31)32)22(33)24(3,4)5)26-17(28)9-7-6-8-14-27-18(29)11-12-19(27)30/h11-12,15-16,21H,6-10,13-14H2,1-5H3,(H,25,34)(H,26,28)(H,31,32)/t16-,21-/m0/s1
InChIKeyWWWWUQBXJUNKKW-KKSFZXQISA-N
XLogP1.58
TPSA149.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 51.58
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-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-6,6-dimethyl-5-oxoheptanoic acid?
The IUPAC name of (4S)-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-6,6-dimethyl-5-oxoheptanoic acid (CID 155302719) is (4S)-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-6,6-dimethyl-5-oxoheptanoic acid.
What is the SMILES notation for (4S)-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-6,6-dimethyl-5-oxoheptanoic acid?
The canonical SMILES for (4S)-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-6,6-dimethyl-5-oxoheptanoic acid is CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCC(=O)O)C(=O)C(C)(C)C.
What is the InChIKey of (4S)-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-6,6-dimethyl-5-oxoheptanoic acid?
The InChIKey is WWWWUQBXJUNKKW-KKSFZXQISA-N. The full InChI is InChI=1S/C24H37N3O7/c1-15(2)21(23(34)25-16(10-13-20(31)32)22(33)24(3,4)5)26-17(28)9-7-6-8-14-27-18(29)11-12-19(27)30/h11-12,15-16,21H,6-10,13-14H2,1-5H3,(H,25,34)(H,26,28)(H,31,32)/t16-,21-/m0/s1.
What are the key properties of (4S)-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-6,6-dimethyl-5-oxoheptanoic acid?
(4S)-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-6,6-dimethyl-5-oxoheptanoic acid has a molecular weight of 479.57 g/mol, XLogP of 1.58, 14 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]-6,6-dimethyl-5-oxoheptanoic acid is sourced from PubChem (CID 155302719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).