benzyl 2-[4-[[[3-[(Z)-1-amino-3-[(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)methylimino]but-1-en-2-yl]-6-[methyl-[5-methyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyridazin-3-yl]amino]pyridine-2-carbonyl]amino]sulfanylmethyl]piperidin-1-yl]acetate

C50H63N11O3S2 — CID 167520920

About benzyl 2-[4-[[[3-[(Z)-1-amino-3-[(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)methylimino]but-1-en-2-yl]-6-[methyl-[5-methyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyridazin-3-yl]amino]pyridine-2-carbonyl]amino]sulfanylmethyl]piperidin-1-yl]acetate

benzyl 2-[4-[[[3-[(Z)-1-amino-3-[(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)methylimino]but-1-en-2-yl]-6-[methyl-[5-methyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyridazin-3-yl]amino]pyridine-2-carbonyl]amino]sulfanylmethyl]piperidin-1-yl]acetate (PubChem CID 167520920) has the molecular formula C50H63N11O3S2 and a molecular weight of 930.26 g/mol. Its IUPAC name is benzyl 2-[4-[[[3-[(Z)-1-amino-3-[(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)methylimino]but-1-en-2-yl]-6-[methyl-[5-methyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyridazin-3-yl]amino]pyridine-2-carbonyl]amino]sulfanylmethyl]piperidin-1-yl]acetate.

Molecular Properties

• Compound Name: benzyl 2-[4-[[[3-[(Z)-1-amino-3-[(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)methylimino]but-1-en-2-yl]-6-[methyl-[5-methyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyridazin-3-yl]amino]pyridine-2-carbonyl]amino]sulfanylmethyl]piperidin-1-yl]acetate
• PubChem CID: 167520920
• Molecular Formula: C50H63N11O3S2
• Molecular Weight: 930.26 g/mol
• Exact Mass: 929.46
• IUPAC Name: benzyl 2-[4-[[[3-[(Z)-1-amino-3-[(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)methylimino]but-1-en-2-yl]-6-[methyl-[5-methyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyridazin-3-yl]amino]pyridine-2-carbonyl]amino]sulfanylmethyl]piperidin-1-yl]acetate
• SMILES: CCC1CC2CC(C)CC(C/N=C(C)/C(=C\N)c3ccc(N(C)c4cc(C)c(Nc5nc6cccnc6s5)nn4)nc3C(=O)NSCC3CCN(CC(=O)OCc4ccccc4)CC3)(C1)C2
• InChI: InChI=1S/C50H63N11O3S2/c1-6-35-23-38-21-32(2)24-50(25-35,26-38)31-53-34(4)40(27-51)39-14-15-42(60(5)43-22-33(3)46(58-57-43)56-49-54-41-13-10-18-52-48(41)66-49)55-45(39)47(63)59-65-30-37-16-19-61(20-17-37)28-44(62)64-29-36-11-8-7-9-12-36/h7-15,18,22,27,32,35,37-38H,6,16-17,19-21,23-26,28-31,51H2,1-5H3,(H,59,63)(H,54,56,58)/b40-27+,53-34+
• InChIKey: YYEFBFVIYLYTRD-LVEYQQCTSA-N
• XLogP: 9.53
• TPSA: 176.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	930.26
LogP ≤ 5	9.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-[[[3-[(Z)-1-amino-3-[(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)methylimino]but-1-en-2-yl]-6-[methyl-[5-methyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyridazin-3-yl]amino]pyridine-2-carbonyl]amino]sulfanylmethyl]piperidin-1-yl]acetate?

The IUPAC name of benzyl 2-[4-[[[3-[(Z)-1-amino-3-[(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)methylimino]but-1-en-2-yl]-6-[methyl-[5-methyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyridazin-3-yl]amino]pyridine-2-carbonyl]amino]sulfanylmethyl]piperidin-1-yl]acetate (CID 167520920) is benzyl 2-[4-[[[3-[(Z)-1-amino-3-[(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)methylimino]but-1-en-2-yl]-6-[methyl-[5-methyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyridazin-3-yl]amino]pyridine-2-carbonyl]amino]sulfanylmethyl]piperidin-1-yl]acetate.

What is the SMILES notation for benzyl 2-[4-[[[3-[(Z)-1-amino-3-[(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)methylimino]but-1-en-2-yl]-6-[methyl-[5-methyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyridazin-3-yl]amino]pyridine-2-carbonyl]amino]sulfanylmethyl]piperidin-1-yl]acetate?

The canonical SMILES for benzyl 2-[4-[[[3-[(Z)-1-amino-3-[(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)methylimino]but-1-en-2-yl]-6-[methyl-[5-methyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyridazin-3-yl]amino]pyridine-2-carbonyl]amino]sulfanylmethyl]piperidin-1-yl]acetate is CCC1CC2CC(C)CC(C/N=C(C)/C(=C\N)c3ccc(N(C)c4cc(C)c(Nc5nc6cccnc6s5)nn4)nc3C(=O)NSCC3CCN(CC(=O)OCc4ccccc4)CC3)(C1)C2.

What is the InChIKey of benzyl 2-[4-[[[3-[(Z)-1-amino-3-[(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)methylimino]but-1-en-2-yl]-6-[methyl-[5-methyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyridazin-3-yl]amino]pyridine-2-carbonyl]amino]sulfanylmethyl]piperidin-1-yl]acetate?

The InChIKey is YYEFBFVIYLYTRD-LVEYQQCTSA-N. The full InChI is InChI=1S/C50H63N11O3S2/c1-6-35-23-38-21-32(2)24-50(25-35,26-38)31-53-34(4)40(27-51)39-14-15-42(60(5)43-22-33(3)46(58-57-43)56-49-54-41-13-10-18-52-48(41)66-49)55-45(39)47(63)59-65-30-37-16-19-61(20-17-37)28-44(62)64-29-36-11-8-7-9-12-36/h7-15,18,22,27,32,35,37-38H,6,16-17,19-21,23-26,28-31,51H2,1-5H3,(H,59,63)(H,54,56,58)/b40-27+,53-34+.

What are the key properties of benzyl 2-[4-[[[3-[(Z)-1-amino-3-[(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)methylimino]but-1-en-2-yl]-6-[methyl-[5-methyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyridazin-3-yl]amino]pyridine-2-carbonyl]amino]sulfanylmethyl]piperidin-1-yl]acetate?

benzyl 2-[4-[[[3-[(Z)-1-amino-3-[(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)methylimino]but-1-en-2-yl]-6-[methyl-[5-methyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyridazin-3-yl]amino]pyridine-2-carbonyl]amino]sulfanylmethyl]piperidin-1-yl]acetate has a molecular weight of 930.26 g/mol, XLogP of 9.53, 17 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[4-[[[3-[(Z)-1-amino-3-[(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)methylimino]but-1-en-2-yl]-6-[methyl-[5-methyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyridazin-3-yl]amino]pyridine-2-carbonyl]amino]sulfanylmethyl]piperidin-1-yl]acetate is sourced from PubChem (CID 167520920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).