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

C22H33N3O7S — CID 139417334

IUPAC(4S)-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxo-6-sulfanylheptanoic acid
SMILESCC(S)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C
InChIInChI=1S/C22H33N3O7S/c1-13(2)20(22(32)23-15(8-11-19(29)30)21(31)14(3)33)24-16(26)7-5-4-6-12-25-17(27)9-10-18(25)28/h9-10,13-15,20,33H,4-8,11-12H2,1-3H3,(H,23,32)(H,24,26)(H,29,30)/t14?,15-,20-/m0/s1
InChIKeySQZKTNFWYVWYBN-NEYBVYDXSA-N
MW483.59 g/mol
LogP0.85
Rot. Bonds15

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

(4S)-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxo-6-sulfanylheptanoic acid (PubChem CID 139417334) has the molecular formula C22H33N3O7S and a molecular weight of 483.59 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxo-6-sulfanylheptanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxo-6-sulfanylheptanoic acid
PubChem CID139417334
Molecular FormulaC22H33N3O7S
Molecular Weight483.59 g/mol
Exact Mass483.20
IUPAC Name(4S)-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxo-6-sulfanylheptanoic acid
SMILESCC(S)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C
InChIInChI=1S/C22H33N3O7S/c1-13(2)20(22(32)23-15(8-11-19(29)30)21(31)14(3)33)24-16(26)7-5-4-6-12-25-17(27)9-10-18(25)28/h9-10,13-15,20,33H,4-8,11-12H2,1-3H3,(H,23,32)(H,24,26)(H,29,30)/t14?,15-,20-/m0/s1
InChIKeySQZKTNFWYVWYBN-NEYBVYDXSA-N
XLogP0.85
TPSA149.95 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', '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-[[(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
(4S)-4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-6,6-dimethyl-5-oxoheptanoic acid
CID 142572245
(4S)-4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxoheptanoic acid;propane
CID 153387276
(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
(4S)-4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxohexanoic acid;2-methylpropane
CID 155726274
(4S)-4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbut-2-enoyl]amino]-5-oxoheptanoic acid;propane
CID 156868976
(4S)-4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-6-methyl-5-oxoheptanoic acid;ethane
CID 164924628
(4S)-4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxoheptanoic acid
CID 153387277

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxo-6-sulfanylheptanoic acid?
The IUPAC name of (4S)-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxo-6-sulfanylheptanoic acid (CID 139417334) is (4S)-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxo-6-sulfanylheptanoic acid.
What is the SMILES notation for (4S)-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxo-6-sulfanylheptanoic acid?
The canonical SMILES for (4S)-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxo-6-sulfanylheptanoic acid is CC(S)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]-5-oxo-6-sulfanylheptanoic acid?
The InChIKey is SQZKTNFWYVWYBN-NEYBVYDXSA-N. The full InChI is InChI=1S/C22H33N3O7S/c1-13(2)20(22(32)23-15(8-11-19(29)30)21(31)14(3)33)24-16(26)7-5-4-6-12-25-17(27)9-10-18(25)28/h9-10,13-15,20,33H,4-8,11-12H2,1-3H3,(H,23,32)(H,24,26)(H,29,30)/t14?,15-,20-/m0/s1.
What are the key properties of (4S)-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxo-6-sulfanylheptanoic acid?
(4S)-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxo-6-sulfanylheptanoic acid has a molecular weight of 483.59 g/mol, XLogP of 0.85, 15 rotatable bonds, 4 hydrogen bond donors, and 7 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]-5-oxo-6-sulfanylheptanoic acid is sourced from PubChem (CID 139417334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).