7-[7-methyl-8-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-2,4-dioxobenzo[g]pteridin-10-yl]heptanoic acid

C27H36N6O6 — CID 87300081

IUPAC7-[7-methyl-8-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-2,4-dioxobenzo[g]pteridin-10-yl]heptanoic acid
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCCCCCC(=O)O)c2cc1N[C@]1(C(=O)OC(C)(C)C)CCNC1
InChIInChI=1S/C27H36N6O6/c1-16-13-18-19(14-17(16)32-27(10-11-28-15-27)24(37)39-26(2,3)4)33(12-8-6-5-7-9-20(34)35)22-21(29-18)23(36)31-25(38)30-22/h13-14,28,32H,5-12,15H2,1-4H3,(H,34,35)(H,31,36,38)/t27-/m1/s1
InChIKeyOKCCQDVKIMYNLL-HHHXNRCGSA-N
MW540.62 g/mol
LogP2.41
Rot. Bonds10

About 7-[7-methyl-8-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-2,4-dioxobenzo[g]pteridin-10-yl]heptanoic acid

7-[7-methyl-8-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-2,4-dioxobenzo[g]pteridin-10-yl]heptanoic acid (PubChem CID 87300081) has the molecular formula C27H36N6O6 and a molecular weight of 540.62 g/mol. Its IUPAC name is 7-[7-methyl-8-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-2,4-dioxobenzo[g]pteridin-10-yl]heptanoic acid.

Molecular Properties

Compound Name7-[7-methyl-8-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-2,4-dioxobenzo[g]pteridin-10-yl]heptanoic acid
PubChem CID87300081
Molecular FormulaC27H36N6O6
Molecular Weight540.62 g/mol
Exact Mass540.27
IUPAC Name7-[7-methyl-8-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-2,4-dioxobenzo[g]pteridin-10-yl]heptanoic acid
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCCCCCC(=O)O)c2cc1N[C@]1(C(=O)OC(C)(C)C)CCNC1
InChIInChI=1S/C27H36N6O6/c1-16-13-18-19(14-17(16)32-27(10-11-28-15-27)24(37)39-26(2,3)4)33(12-8-6-5-7-9-20(34)35)22-21(29-18)23(36)31-25(38)30-22/h13-14,28,32H,5-12,15H2,1-4H3,(H,34,35)(H,31,36,38)/t27-/m1/s1
InChIKeyOKCCQDVKIMYNLL-HHHXNRCGSA-N
XLogP2.41
TPSA168.30 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.62
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[7-methyl-8-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-2,4-dioxobenzo[g]pteridin-10-yl]heptanoic acid?
The IUPAC name of 7-[7-methyl-8-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-2,4-dioxobenzo[g]pteridin-10-yl]heptanoic acid (CID 87300081) is 7-[7-methyl-8-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-2,4-dioxobenzo[g]pteridin-10-yl]heptanoic acid.
What is the SMILES notation for 7-[7-methyl-8-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-2,4-dioxobenzo[g]pteridin-10-yl]heptanoic acid?
The canonical SMILES for 7-[7-methyl-8-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-2,4-dioxobenzo[g]pteridin-10-yl]heptanoic acid is Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCCCCCC(=O)O)c2cc1N[C@]1(C(=O)OC(C)(C)C)CCNC1.
What is the InChIKey of 7-[7-methyl-8-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-2,4-dioxobenzo[g]pteridin-10-yl]heptanoic acid?
The InChIKey is OKCCQDVKIMYNLL-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H36N6O6/c1-16-13-18-19(14-17(16)32-27(10-11-28-15-27)24(37)39-26(2,3)4)33(12-8-6-5-7-9-20(34)35)22-21(29-18)23(36)31-25(38)30-22/h13-14,28,32H,5-12,15H2,1-4H3,(H,34,35)(H,31,36,38)/t27-/m1/s1.
What are the key properties of 7-[7-methyl-8-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-2,4-dioxobenzo[g]pteridin-10-yl]heptanoic acid?
7-[7-methyl-8-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-2,4-dioxobenzo[g]pteridin-10-yl]heptanoic acid has a molecular weight of 540.62 g/mol, XLogP of 2.41, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[7-methyl-8-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-2,4-dioxobenzo[g]pteridin-10-yl]heptanoic acid is sourced from PubChem (CID 87300081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).