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

C20H29N3O7S — CID 155327482

IUPAC(4S)-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxo-5-sulfanylpentanoic acid
SMILESCC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCC(=O)O)C(=O)S
InChIInChI=1S/C20H29N3O7S/c1-12(2)18(19(29)21-13(20(30)31)7-10-17(27)28)22-14(24)6-4-3-5-11-23-15(25)8-9-16(23)26/h8-9,12-13,18H,3-7,10-11H2,1-2H3,(H,21,29)(H,22,24)(H,27,28)(H,30,31)/t13-,18-/m0/s1
InChIKeyYDCODWDMQTYRBH-UGSOOPFHSA-N
MW455.53 g/mol
LogP0.42
Rot. Bonds14

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

(4S)-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxo-5-sulfanylpentanoic acid (PubChem CID 155327482) has the molecular formula C20H29N3O7S and a molecular weight of 455.53 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxo-5-sulfanylpentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxo-5-sulfanylpentanoic acid
PubChem CID155327482
Molecular FormulaC20H29N3O7S
Molecular Weight455.53 g/mol
Exact Mass455.17
IUPAC Name(4S)-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxo-5-sulfanylpentanoic acid
SMILESCC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCC(=O)O)C(=O)S
InChIInChI=1S/C20H29N3O7S/c1-12(2)18(19(29)21-13(20(30)31)7-10-17(27)28)22-14(24)6-4-3-5-11-23-15(25)8-9-16(23)26/h8-9,12-13,18H,3-7,10-11H2,1-2H3,(H,21,29)(H,22,24)(H,27,28)(H,30,31)/t13-,18-/m0/s1
InChIKeyYDCODWDMQTYRBH-UGSOOPFHSA-N
XLogP0.42
TPSA149.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 50.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', '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]-5-oxo-5-sulfanylpentanoic acid?
The IUPAC name of (4S)-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxo-5-sulfanylpentanoic acid (CID 155327482) is (4S)-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxo-5-sulfanylpentanoic acid.
What is the SMILES notation for (4S)-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxo-5-sulfanylpentanoic acid?
The canonical SMILES for (4S)-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxo-5-sulfanylpentanoic acid is CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCC(=O)O)C(=O)S.
What is the InChIKey of (4S)-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxo-5-sulfanylpentanoic acid?
The InChIKey is YDCODWDMQTYRBH-UGSOOPFHSA-N. The full InChI is InChI=1S/C20H29N3O7S/c1-12(2)18(19(29)21-13(20(30)31)7-10-17(27)28)22-14(24)6-4-3-5-11-23-15(25)8-9-16(23)26/h8-9,12-13,18H,3-7,10-11H2,1-2H3,(H,21,29)(H,22,24)(H,27,28)(H,30,31)/t13-,18-/m0/s1.
What are the key properties of (4S)-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxo-5-sulfanylpentanoic acid?
(4S)-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxo-5-sulfanylpentanoic acid has a molecular weight of 455.53 g/mol, XLogP of 0.42, 14 rotatable bonds, 4 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]-5-oxo-5-sulfanylpentanoic acid is sourced from PubChem (CID 155327482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).