(2R)-2-[[2-(3-carboxypropanoylamino)acetyl]amino]-4-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-4-oxobutanoic acid;7-[[(3S,6R)-7-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-4,7-dioxoheptanoic acid;7-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-4,7-dioxoheptanoic acid;ethane;methane

C139H170N24O23 — CID 161134753

About (2R)-2-[[2-(3-carboxypropanoylamino)acetyl]amino]-4-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-4-oxobutanoic acid;7-[[(3S,6R)-7-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-4,7-dioxoheptanoic acid;7-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-4,7-dioxoheptanoic acid;ethane;methane

(2R)-2-[[2-(3-carboxypropanoylamino)acetyl]amino]-4-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-4-oxobutanoic acid;7-[[(3S,6R)-7-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-4,7-dioxoheptanoic acid;7-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-4,7-dioxoheptanoic acid;ethane;methane (PubChem CID 161134753) has the molecular formula C139H170N24O23 and a molecular weight of 2545.03 g/mol. Its IUPAC name is (2R)-2-[[2-(3-carboxypropanoylamino)acetyl]amino]-4-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-4-oxobutanoic acid;7-[[(3S,6R)-7-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-4,7-dioxoheptanoic acid;7-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-4,7-dioxoheptanoic acid;ethane;methane.

Molecular Properties

• Compound Name: (2R)-2-[[2-(3-carboxypropanoylamino)acetyl]amino]-4-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-4-oxobutanoic acid;7-[[(3S,6R)-7-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-4,7-dioxoheptanoic acid;7-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-4,7-dioxoheptanoic acid;ethane;methane
• PubChem CID: 161134753
• Molecular Formula: C139H170N24O23
• Molecular Weight: 2545.03 g/mol
• Exact Mass: 2543.29
• IUPAC Name: (2R)-2-[[2-(3-carboxypropanoylamino)acetyl]amino]-4-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-4-oxobutanoic acid;7-[[(3S,6R)-7-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-4,7-dioxoheptanoic acid;7-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-4,7-dioxoheptanoic acid;ethane;methane
• SMILES: C.CC.CC.CC.CC(C)[C@H](NC(=O)CCC(=O)CCC(=O)O)C(=O)C[C@@H](C)C(=O)NCCCCCCN1N=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC(c2ccc3cccnc3c2)C1=O.O=C(O)CCC(=O)CCC(=O)NCCCCCCN1N=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC(c2ccc3cccnc3c2)C1=O.O=C(O)CCC(=O)NCC(=O)N[C@H](CC(=O)NCCCCCCN1N=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC(c2ccc3cccnc3c2)C1=O)C(=O)O
• InChI: InChI=1S/C49H58N8O8.C43H47N9O9.C40H43N7O6.3C2H6.CH4/c1-31(2)46(54-44(60)18-16-39(58)17-19-45(61)62)43(59)25-32(3)47(63)52-21-6-4-5-7-24-57-48(64)40(35-11-10-33-9-8-22-51-41(33)26-35)27-42(55-57)34-12-14-38(15-13-34)53-49(65)56-29-36-20-23-50-28-37(36)30-56;53-37(13-14-40(56)57)47-24-39(55)49-36(42(59)60)22-38(54)46-16-3-1-2-4-19-52-41(58)33(29-8-7-27-6-5-17-45-34(27)20-29)21-35(50-52)28-9-11-32(12-10-28)48-43(61)51-25-30-15-18-44-23-31(30)26-51;48-33(14-16-38(50)51)13-15-37(49)43-18-3-1-2-4-21-47-39(52)34(29-8-7-27-6-5-19-42-35(27)22-29)23-36(45-47)28-9-11-32(12-10-28)44-40(53)46-25-30-17-20-41-24-31(30)26-46;3*1-2;/h8-15,20,22-23,26,28,31-32,40,46H,4-7,16-19,21,24-25,27,29-30H2,1-3H3,(H,52,63)(H,53,65)(H,54,60)(H,61,62);5-12,15,17-18,20,23,33,36H,1-4,13-14,16,19,21-22,24-26H2,(H,46,54)(H,47,53)(H,48,61)(H,49,55)(H,56,57)(H,59,60);5-12,17,19-20,22,24,34H,1-4,13-16,18,21,23,25-26H2,(H,43,49)(H,44,53)(H,50,51);3*1-2H3;1H4/t32-,40?,46+;33?,36-;;;;;/m11...../s1
• InChIKey: UMQLAIQNBVCFIF-CRDPQDNQSA-N
• XLogP: 19.54
• TPSA: 647.38 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 28
• Rotatable Bonds: 57
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2545.03
LogP ≤ 5	19.54
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(3-carboxypropanoylamino)acetyl]amino]-4-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-4-oxobutanoic acid;7-[[(3S,6R)-7-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-4,7-dioxoheptanoic acid;7-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-4,7-dioxoheptanoic acid;ethane;methane?

The IUPAC name of (2R)-2-[[2-(3-carboxypropanoylamino)acetyl]amino]-4-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-4-oxobutanoic acid;7-[[(3S,6R)-7-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-4,7-dioxoheptanoic acid;7-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-4,7-dioxoheptanoic acid;ethane;methane (CID 161134753) is (2R)-2-[[2-(3-carboxypropanoylamino)acetyl]amino]-4-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-4-oxobutanoic acid;7-[[(3S,6R)-7-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-4,7-dioxoheptanoic acid;7-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-4,7-dioxoheptanoic acid;ethane;methane.

What is the SMILES notation for (2R)-2-[[2-(3-carboxypropanoylamino)acetyl]amino]-4-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-4-oxobutanoic acid;7-[[(3S,6R)-7-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-4,7-dioxoheptanoic acid;7-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-4,7-dioxoheptanoic acid;ethane;methane?

The canonical SMILES for (2R)-2-[[2-(3-carboxypropanoylamino)acetyl]amino]-4-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-4-oxobutanoic acid;7-[[(3S,6R)-7-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-4,7-dioxoheptanoic acid;7-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-4,7-dioxoheptanoic acid;ethane;methane is C.CC.CC.CC.CC(C)[C@H](NC(=O)CCC(=O)CCC(=O)O)C(=O)C[C@@H](C)C(=O)NCCCCCCN1N=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC(c2ccc3cccnc3c2)C1=O.O=C(O)CCC(=O)CCC(=O)NCCCCCCN1N=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC(c2ccc3cccnc3c2)C1=O.O=C(O)CCC(=O)NCC(=O)N[C@H](CC(=O)NCCCCCCN1N=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC(c2ccc3cccnc3c2)C1=O)C(=O)O.

What is the InChIKey of (2R)-2-[[2-(3-carboxypropanoylamino)acetyl]amino]-4-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-4-oxobutanoic acid;7-[[(3S,6R)-7-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-4,7-dioxoheptanoic acid;7-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-4,7-dioxoheptanoic acid;ethane;methane?

The InChIKey is UMQLAIQNBVCFIF-CRDPQDNQSA-N. The full InChI is InChI=1S/C49H58N8O8.C43H47N9O9.C40H43N7O6.3C2H6.CH4/c1-31(2)46(54-44(60)18-16-39(58)17-19-45(61)62)43(59)25-32(3)47(63)52-21-6-4-5-7-24-57-48(64)40(35-11-10-33-9-8-22-51-41(33)26-35)27-42(55-57)34-12-14-38(15-13-34)53-49(65)56-29-36-20-23-50-28-37(36)30-56;53-37(13-14-40(56)57)47-24-39(55)49-36(42(59)60)22-38(54)46-16-3-1-2-4-19-52-41(58)33(29-8-7-27-6-5-17-45-34(27)20-29)21-35(50-52)28-9-11-32(12-10-28)48-43(61)51-25-30-15-18-44-23-31(30)26-51;48-33(14-16-38(50)51)13-15-37(49)43-18-3-1-2-4-21-47-39(52)34(29-8-7-27-6-5-19-42-35(27)22-29)23-36(45-47)28-9-11-32(12-10-28)44-40(53)46-25-30-17-20-41-24-31(30)26-46;3*1-2;/h8-15,20,22-23,26,28,31-32,40,46H,4-7,16-19,21,24-25,27,29-30H2,1-3H3,(H,52,63)(H,53,65)(H,54,60)(H,61,62);5-12,15,17-18,20,23,33,36H,1-4,13-14,16,19,21-22,24-26H2,(H,46,54)(H,47,53)(H,48,61)(H,49,55)(H,56,57)(H,59,60);5-12,17,19-20,22,24,34H,1-4,13-16,18,21,23,25-26H2,(H,43,49)(H,44,53)(H,50,51);3*1-2H3;1H4/t32-,40?,46+;33?,36-;;;;;/m11...../s1.

What are the key properties of (2R)-2-[[2-(3-carboxypropanoylamino)acetyl]amino]-4-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-4-oxobutanoic acid;7-[[(3S,6R)-7-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-4,7-dioxoheptanoic acid;7-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-4,7-dioxoheptanoic acid;ethane;methane?

(2R)-2-[[2-(3-carboxypropanoylamino)acetyl]amino]-4-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-4-oxobutanoic acid;7-[[(3S,6R)-7-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-4,7-dioxoheptanoic acid;7-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-4,7-dioxoheptanoic acid;ethane;methane has a molecular weight of 2545.03 g/mol, XLogP of 19.54, 57 rotatable bonds, 13 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-(3-carboxypropanoylamino)acetyl]amino]-4-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-4-oxobutanoic acid;7-[[(3S,6R)-7-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-4,7-dioxoheptanoic acid;7-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-7-yl-4,5-dihydropyridazin-1-yl]hexylamino]-4,7-dioxoheptanoic acid;ethane;methane is sourced from PubChem (CID 161134753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).