(2,5-dioxopyrrolidin-1-yl) 4-[4-oxo-4-(pentylamino)butanoyl]sulfanyl-3-[[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]butanoate

C27H33N7O7S — CID 156682092

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[4-oxo-4-(pentylamino)butanoyl]sulfanyl-3-[[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]butanoate
SMILESCCCCCNC(=O)CCC(=O)SCC(CC(=O)ON1C(=O)CCC1=O)NC(=O)Cc1ccc(-c2nncnn2)cc1
InChIInChI=1S/C27H33N7O7S/c1-2-3-4-13-28-21(35)9-12-26(40)42-16-20(15-25(39)41-34-23(37)10-11-24(34)38)31-22(36)14-18-5-7-19(8-6-18)27-32-29-17-30-33-27/h5-8,17,20H,2-4,9-16H2,1H3,(H,28,35)(H,31,36)
InChIKeyWZYNNPVXWWNTLA-UHFFFAOYSA-N
MW599.67 g/mol
LogP1.30
Rot. Bonds16

About (2,5-dioxopyrrolidin-1-yl) 4-[4-oxo-4-(pentylamino)butanoyl]sulfanyl-3-[[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]butanoate

(2,5-dioxopyrrolidin-1-yl) 4-[4-oxo-4-(pentylamino)butanoyl]sulfanyl-3-[[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]butanoate (PubChem CID 156682092) has the molecular formula C27H33N7O7S and a molecular weight of 599.67 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[4-oxo-4-(pentylamino)butanoyl]sulfanyl-3-[[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]butanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[4-oxo-4-(pentylamino)butanoyl]sulfanyl-3-[[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]butanoate
PubChem CID156682092
Molecular FormulaC27H33N7O7S
Molecular Weight599.67 g/mol
Exact Mass599.22
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[4-oxo-4-(pentylamino)butanoyl]sulfanyl-3-[[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]butanoate
SMILESCCCCCNC(=O)CCC(=O)SCC(CC(=O)ON1C(=O)CCC1=O)NC(=O)Cc1ccc(-c2nncnn2)cc1
InChIInChI=1S/C27H33N7O7S/c1-2-3-4-13-28-21(35)9-12-26(40)42-16-20(15-25(39)41-34-23(37)10-11-24(34)38)31-22(36)14-18-5-7-19(8-6-18)27-32-29-17-30-33-27/h5-8,17,20H,2-4,9-16H2,1H3,(H,28,35)(H,31,36)
InChIKeyWZYNNPVXWWNTLA-UHFFFAOYSA-N
XLogP1.30
TPSA190.51 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.67
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[4-oxo-4-(pentylamino)butanoyl]sulfanyl-3-[[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]butanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[4-oxo-4-(pentylamino)butanoyl]sulfanyl-3-[[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]butanoate (CID 156682092) is (2,5-dioxopyrrolidin-1-yl) 4-[4-oxo-4-(pentylamino)butanoyl]sulfanyl-3-[[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]butanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[4-oxo-4-(pentylamino)butanoyl]sulfanyl-3-[[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]butanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[4-oxo-4-(pentylamino)butanoyl]sulfanyl-3-[[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]butanoate is CCCCCNC(=O)CCC(=O)SCC(CC(=O)ON1C(=O)CCC1=O)NC(=O)Cc1ccc(-c2nncnn2)cc1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[4-oxo-4-(pentylamino)butanoyl]sulfanyl-3-[[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]butanoate?
The InChIKey is WZYNNPVXWWNTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O7S/c1-2-3-4-13-28-21(35)9-12-26(40)42-16-20(15-25(39)41-34-23(37)10-11-24(34)38)31-22(36)14-18-5-7-19(8-6-18)27-32-29-17-30-33-27/h5-8,17,20H,2-4,9-16H2,1H3,(H,28,35)(H,31,36).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[4-oxo-4-(pentylamino)butanoyl]sulfanyl-3-[[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]butanoate?
(2,5-dioxopyrrolidin-1-yl) 4-[4-oxo-4-(pentylamino)butanoyl]sulfanyl-3-[[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]butanoate has a molecular weight of 599.67 g/mol, XLogP of 1.30, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-[4-oxo-4-(pentylamino)butanoyl]sulfanyl-3-[[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]butanoate is sourced from PubChem (CID 156682092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).