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

C25H41N3O7 — CID 155726274

IUPAC(4S)-4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxohexanoic acid;2-methylpropane
SMILESCC(=O)[C@H](CCC(=O)O)NC(=O)C(NC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C.CC(C)C
InChIInChI=1S/C21H31N3O7.C4H10/c1-13(2)20(21(31)22-15(14(3)25)8-11-19(29)30)23-16(26)7-5-4-6-12-24-17(27)9-10-18(24)28;1-4(2)3/h9-10,13,15,20H,4-8,11-12H2,1-3H3,(H,22,31)(H,23,26)(H,29,30);4H,1-3H3/t15-,20?;/m0./s1
InChIKeySXYCFXZYZKTIHY-ATWVAVRYSA-N
MW495.62 g/mol
LogP2.21
Rot. Bonds14

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

(4S)-4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxohexanoic acid;2-methylpropane (PubChem CID 155726274) 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-oxohexanoic acid;2-methylpropane.

Molecular Properties

Compound Name(4S)-4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxohexanoic acid;2-methylpropane
PubChem CID155726274
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-oxohexanoic acid;2-methylpropane
SMILESCC(=O)[C@H](CCC(=O)O)NC(=O)C(NC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C.CC(C)C
InChIInChI=1S/C21H31N3O7.C4H10/c1-13(2)20(21(31)22-15(14(3)25)8-11-19(29)30)23-16(26)7-5-4-6-12-24-17(27)9-10-18(24)28;1-4(2)3/h9-10,13,15,20H,4-8,11-12H2,1-3H3,(H,22,31)(H,23,26)(H,29,30);4H,1-3H3/t15-,20?;/m0./s1
InChIKeySXYCFXZYZKTIHY-ATWVAVRYSA-N
XLogP2.21
TPSA149.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 52.21
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-oxohexanoic acid;2-methylpropane?
The IUPAC name of (4S)-4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxohexanoic acid;2-methylpropane (CID 155726274) is (4S)-4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxohexanoic acid;2-methylpropane.
What is the SMILES notation for (4S)-4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxohexanoic acid;2-methylpropane?
The canonical SMILES for (4S)-4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxohexanoic acid;2-methylpropane is CC(=O)[C@H](CCC(=O)O)NC(=O)C(NC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C.CC(C)C.
What is the InChIKey of (4S)-4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxohexanoic acid;2-methylpropane?
The InChIKey is SXYCFXZYZKTIHY-ATWVAVRYSA-N. The full InChI is InChI=1S/C21H31N3O7.C4H10/c1-13(2)20(21(31)22-15(14(3)25)8-11-19(29)30)23-16(26)7-5-4-6-12-24-17(27)9-10-18(24)28;1-4(2)3/h9-10,13,15,20H,4-8,11-12H2,1-3H3,(H,22,31)(H,23,26)(H,29,30);4H,1-3H3/t15-,20?;/m0./s1.
What are the key properties of (4S)-4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxohexanoic acid;2-methylpropane?
(4S)-4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxohexanoic acid;2-methylpropane has a molecular weight of 495.62 g/mol, XLogP of 2.21, 14 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-oxohexanoic acid;2-methylpropane is sourced from PubChem (CID 155726274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).