[1-[[4-[1-[[1-carboxy-4-(1,3-dihydroisoindol-2-yl)-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanide

C25H30N7O5- — CID 142039018

IUPAC[1-[[4-[1-[[1-carboxy-4-(1,3-dihydroisoindol-2-yl)-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanide
SMILES[H]/N=C(\C)C(=[N-])CNc1nccn(C(CC)C(=O)NC(CC(=O)O)C(=O)CN2Cc3ccccc3C2)c1=O
InChIInChI=1S/C25H30N7O5/c1-3-20(32-9-8-28-23(25(32)37)29-11-18(27)15(2)26)24(36)30-19(10-22(34)35)21(33)14-31-12-16-6-4-5-7-17(16)13-31/h4-9,19-20,26H,3,10-14H2,1-2H3,(H,28,29)(H,30,36)(H,34,35)/q-1/b26-15+
InChIKeyDLLITAMGSQGCPO-CVKSISIWSA-N
MW508.56 g/mol
LogP1.20
Rot. Bonds13

About [1-[[4-[1-[[1-carboxy-4-(1,3-dihydroisoindol-2-yl)-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanide

[1-[[4-[1-[[1-carboxy-4-(1,3-dihydroisoindol-2-yl)-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanide (PubChem CID 142039018) has the molecular formula C25H30N7O5- and a molecular weight of 508.56 g/mol. Its IUPAC name is [1-[[4-[1-[[1-carboxy-4-(1,3-dihydroisoindol-2-yl)-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanide.

Molecular Properties

Compound Name[1-[[4-[1-[[1-carboxy-4-(1,3-dihydroisoindol-2-yl)-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanide
PubChem CID142039018
Molecular FormulaC25H30N7O5-
Molecular Weight508.56 g/mol
Exact Mass508.23
IUPAC Name[1-[[4-[1-[[1-carboxy-4-(1,3-dihydroisoindol-2-yl)-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanide
SMILES[H]/N=C(\C)C(=[N-])CNc1nccn(C(CC)C(=O)NC(CC(=O)O)C(=O)CN2Cc3ccccc3C2)c1=O
InChIInChI=1S/C25H30N7O5/c1-3-20(32-9-8-28-23(25(32)37)29-11-18(27)15(2)26)24(36)30-19(10-22(34)35)21(33)14-31-12-16-6-4-5-7-17(16)13-31/h4-9,19-20,26H,3,10-14H2,1-2H3,(H,28,29)(H,30,36)(H,34,35)/q-1/b26-15+
InChIKeyDLLITAMGSQGCPO-CVKSISIWSA-N
XLogP1.20
TPSA179.78 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.56
LogP ≤ 51.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [1-[[4-[1-[[1-carboxy-4-(1,3-dihydroisoindol-2-yl)-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanide with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[[4-[1-[[1-carboxy-4-(1,3-dihydroisoindol-2-yl)-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanide?
The IUPAC name of [1-[[4-[1-[[1-carboxy-4-(1,3-dihydroisoindol-2-yl)-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanide (CID 142039018) is [1-[[4-[1-[[1-carboxy-4-(1,3-dihydroisoindol-2-yl)-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanide.
What is the SMILES notation for [1-[[4-[1-[[1-carboxy-4-(1,3-dihydroisoindol-2-yl)-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanide?
The canonical SMILES for [1-[[4-[1-[[1-carboxy-4-(1,3-dihydroisoindol-2-yl)-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanide is [H]/N=C(\C)C(=[N-])CNc1nccn(C(CC)C(=O)NC(CC(=O)O)C(=O)CN2Cc3ccccc3C2)c1=O.
What is the InChIKey of [1-[[4-[1-[[1-carboxy-4-(1,3-dihydroisoindol-2-yl)-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanide?
The InChIKey is DLLITAMGSQGCPO-CVKSISIWSA-N. The full InChI is InChI=1S/C25H30N7O5/c1-3-20(32-9-8-28-23(25(32)37)29-11-18(27)15(2)26)24(36)30-19(10-22(34)35)21(33)14-31-12-16-6-4-5-7-17(16)13-31/h4-9,19-20,26H,3,10-14H2,1-2H3,(H,28,29)(H,30,36)(H,34,35)/q-1/b26-15+.
What are the key properties of [1-[[4-[1-[[1-carboxy-4-(1,3-dihydroisoindol-2-yl)-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanide?
[1-[[4-[1-[[1-carboxy-4-(1,3-dihydroisoindol-2-yl)-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanide has a molecular weight of 508.56 g/mol, XLogP of 1.20, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-[1-[[1-carboxy-4-(1,3-dihydroisoindol-2-yl)-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanide is sourced from PubChem (CID 142039018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).