(2R)-2-amino-3-[1-[6-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]hexylamino]-6-oxohexyl]-5-oxopyrrolidin-3-yl]sulfanylpropanoic acid

C38H52N8O6S — CID 155586012

IUPAC(2R)-2-amino-3-[1-[6-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]hexylamino]-6-oxohexyl]-5-oxopyrrolidin-3-yl]sulfanylpropanoic acid
SMILESCC1CC(=O)N(CCCCCCNC(=O)CCCCCN2CC(SC[C@H](N)C(=O)O)CC2=O)N=C1c1ccc(NC(=O)N2Cc3ccncc3C2)cc1
InChIInChI=1S/C38H52N8O6S/c1-26-19-35(49)46(43-36(26)27-10-12-30(13-11-27)42-38(52)45-22-28-14-16-40-21-29(28)23-45)18-8-3-2-6-15-41-33(47)9-5-4-7-17-44-24-31(20-34(44)48)53-25-32(39)37(50)51/h10-14,16,21,26,31-32H,2-9,15,17-20,22-25,39H2,1H3,(H,41,47)(H,42,52)(H,50,51)/t26?,31?,32-/m0/s1
InChIKeyGNDNOQGCZHRGEZ-RYEIYUSBSA-N
MW748.95 g/mol
LogP4.18
Rot. Bonds19

About (2R)-2-amino-3-[1-[6-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]hexylamino]-6-oxohexyl]-5-oxopyrrolidin-3-yl]sulfanylpropanoic acid

(2R)-2-amino-3-[1-[6-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]hexylamino]-6-oxohexyl]-5-oxopyrrolidin-3-yl]sulfanylpropanoic acid (PubChem CID 155586012) has the molecular formula C38H52N8O6S and a molecular weight of 748.95 g/mol. Its IUPAC name is (2R)-2-amino-3-[1-[6-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]hexylamino]-6-oxohexyl]-5-oxopyrrolidin-3-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[1-[6-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]hexylamino]-6-oxohexyl]-5-oxopyrrolidin-3-yl]sulfanylpropanoic acid
PubChem CID155586012
Molecular FormulaC38H52N8O6S
Molecular Weight748.95 g/mol
Exact Mass748.37
IUPAC Name(2R)-2-amino-3-[1-[6-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]hexylamino]-6-oxohexyl]-5-oxopyrrolidin-3-yl]sulfanylpropanoic acid
SMILESCC1CC(=O)N(CCCCCCNC(=O)CCCCCN2CC(SC[C@H](N)C(=O)O)CC2=O)N=C1c1ccc(NC(=O)N2Cc3ccncc3C2)cc1
InChIInChI=1S/C38H52N8O6S/c1-26-19-35(49)46(43-36(26)27-10-12-30(13-11-27)42-38(52)45-22-28-14-16-40-21-29(28)23-45)18-8-3-2-6-15-41-33(47)9-5-4-7-17-44-24-31(20-34(44)48)53-25-32(39)37(50)51/h10-14,16,21,26,31-32H,2-9,15,17-20,22-25,39H2,1H3,(H,41,47)(H,42,52)(H,50,51)/t26?,31?,32-/m0/s1
InChIKeyGNDNOQGCZHRGEZ-RYEIYUSBSA-N
XLogP4.18
TPSA190.63 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500748.95
LogP ≤ 54.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R)-2-amino-3-[1-[6-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]hexylamino]-6-oxohexyl]-5-oxopyrrolidin-3-yl]sulfanylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[1-[6-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]hexylamino]-6-oxohexyl]-5-oxopyrrolidin-3-yl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-amino-3-[1-[6-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]hexylamino]-6-oxohexyl]-5-oxopyrrolidin-3-yl]sulfanylpropanoic acid (CID 155586012) is (2R)-2-amino-3-[1-[6-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]hexylamino]-6-oxohexyl]-5-oxopyrrolidin-3-yl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[1-[6-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]hexylamino]-6-oxohexyl]-5-oxopyrrolidin-3-yl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-amino-3-[1-[6-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]hexylamino]-6-oxohexyl]-5-oxopyrrolidin-3-yl]sulfanylpropanoic acid is CC1CC(=O)N(CCCCCCNC(=O)CCCCCN2CC(SC[C@H](N)C(=O)O)CC2=O)N=C1c1ccc(NC(=O)N2Cc3ccncc3C2)cc1.
What is the InChIKey of (2R)-2-amino-3-[1-[6-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]hexylamino]-6-oxohexyl]-5-oxopyrrolidin-3-yl]sulfanylpropanoic acid?
The InChIKey is GNDNOQGCZHRGEZ-RYEIYUSBSA-N. The full InChI is InChI=1S/C38H52N8O6S/c1-26-19-35(49)46(43-36(26)27-10-12-30(13-11-27)42-38(52)45-22-28-14-16-40-21-29(28)23-45)18-8-3-2-6-15-41-33(47)9-5-4-7-17-44-24-31(20-34(44)48)53-25-32(39)37(50)51/h10-14,16,21,26,31-32H,2-9,15,17-20,22-25,39H2,1H3,(H,41,47)(H,42,52)(H,50,51)/t26?,31?,32-/m0/s1.
What are the key properties of (2R)-2-amino-3-[1-[6-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]hexylamino]-6-oxohexyl]-5-oxopyrrolidin-3-yl]sulfanylpropanoic acid?
(2R)-2-amino-3-[1-[6-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]hexylamino]-6-oxohexyl]-5-oxopyrrolidin-3-yl]sulfanylpropanoic acid has a molecular weight of 748.95 g/mol, XLogP of 4.18, 19 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[1-[6-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]hexylamino]-6-oxohexyl]-5-oxopyrrolidin-3-yl]sulfanylpropanoic acid is sourced from PubChem (CID 155586012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).