(2Z,4Z)-5-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-3-methoxy-2-methyl-5-(methylideneamino)penta-2,4-dienoic acid

C36H40N6O8S — CID 130402062

About (2Z,4Z)-5-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-3-methoxy-2-methyl-5-(methylideneamino)penta-2,4-dienoic acid

(2Z,4Z)-5-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-3-methoxy-2-methyl-5-(methylideneamino)penta-2,4-dienoic acid (PubChem CID 130402062) has the molecular formula C36H40N6O8S and a molecular weight of 716.82 g/mol. Its IUPAC name is (2Z,4Z)-5-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-3-methoxy-2-methyl-5-(methylideneamino)penta-2,4-dienoic acid.

Molecular Properties

• Compound Name: (2Z,4Z)-5-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-3-methoxy-2-methyl-5-(methylideneamino)penta-2,4-dienoic acid
• PubChem CID: 130402062
• Molecular Formula: C36H40N6O8S
• Molecular Weight: 716.82 g/mol
• Exact Mass: 716.26
• IUPAC Name: (2Z,4Z)-5-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-3-methoxy-2-methyl-5-(methylideneamino)penta-2,4-dienoic acid
• SMILES: C=N/C(=C\C(OC)=C(/C)C(=O)O)Nc1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)cc(NS(C)(=O)=O)c3OC)c3ccccc23)ccn1
• InChI: InChI=1S/C36H40N6O8S/c1-21(34(43)44)30(48-6)20-31(37-5)41-32-19-23(15-16-38-32)50-29-14-13-26(24-11-9-10-12-25(24)29)39-35(45)40-27-17-22(36(2,3)4)18-28(33(27)49-7)42-51(8,46)47/h9-20,42H,5H2,1-4,6-8H3,(H,38,41)(H,43,44)(H2,39,40,45)/b30-21-,31-20+
• InChIKey: YWIQYWNYTQMNER-ZJVVEZPRSA-N
• XLogP: 7.31
• TPSA: 189.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.82
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-5-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-3-methoxy-2-methyl-5-(methylideneamino)penta-2,4-dienoic acid?

The IUPAC name of (2Z,4Z)-5-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-3-methoxy-2-methyl-5-(methylideneamino)penta-2,4-dienoic acid (CID 130402062) is (2Z,4Z)-5-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-3-methoxy-2-methyl-5-(methylideneamino)penta-2,4-dienoic acid.

What is the SMILES notation for (2Z,4Z)-5-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-3-methoxy-2-methyl-5-(methylideneamino)penta-2,4-dienoic acid?

The canonical SMILES for (2Z,4Z)-5-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-3-methoxy-2-methyl-5-(methylideneamino)penta-2,4-dienoic acid is C=N/C(=C\C(OC)=C(/C)C(=O)O)Nc1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)cc(NS(C)(=O)=O)c3OC)c3ccccc23)ccn1.

What is the InChIKey of (2Z,4Z)-5-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-3-methoxy-2-methyl-5-(methylideneamino)penta-2,4-dienoic acid?

The InChIKey is YWIQYWNYTQMNER-ZJVVEZPRSA-N. The full InChI is InChI=1S/C36H40N6O8S/c1-21(34(43)44)30(48-6)20-31(37-5)41-32-19-23(15-16-38-32)50-29-14-13-26(24-11-9-10-12-25(24)29)39-35(45)40-27-17-22(36(2,3)4)18-28(33(27)49-7)42-51(8,46)47/h9-20,42H,5H2,1-4,6-8H3,(H,38,41)(H,43,44)(H2,39,40,45)/b30-21-,31-20+.

What are the key properties of (2Z,4Z)-5-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-3-methoxy-2-methyl-5-(methylideneamino)penta-2,4-dienoic acid?

(2Z,4Z)-5-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-3-methoxy-2-methyl-5-(methylideneamino)penta-2,4-dienoic acid has a molecular weight of 716.82 g/mol, XLogP of 7.31, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,4Z)-5-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-3-methoxy-2-methyl-5-(methylideneamino)penta-2,4-dienoic acid is sourced from PubChem (CID 130402062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).